# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Susan Latturner'
_publ_contact_author_email       LATTURNE@CHEM.FSU.EDU

_publ_section_title              
;
Zintl phase as dopant source in the flux
synthesis of Ba1-xKxFe2As2 superconductors
;
loop_
_publ_author_name
'Susan Latturner'
'Josiah L Mathieu'

# Attachment 'Ba34K66Fe2As22r.cif'

data_data_0m
_database_code_depnum_ccdc_archive 'CCDC 734670'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Ba0.34 Fe2 K0.66'
_chemical_formula_weight         334.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   3.8822(4)
_cell_length_b                   3.8822(4)
_cell_length_c                   13.5396(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     204.06(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    46
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      20.95

_exptl_crystal_description       plate
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             302
_exptl_absorpt_coefficient_mu    27.008
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            265
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         20.95
_reflns_number_total             46
_reflns_number_gt                45
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         46
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.467
_refine_ls_restrained_S_all      1.467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.0000 0.016(3) Uani 0.341(14) 16 d SP . .
K1 K 0.0000 0.0000 0.0000 0.016(3) Uani 0.659(14) 16 d SP . .
As2 As 0.0000 0.0000 0.3537(2) 0.0126(19) Uani 1 8 d S . .
Fe3 Fe 0.0000 0.5000 0.2500 0.011(2) Uani 1 8 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.012(3) 0.012(3) 0.026(4) 0.000 0.000 0.000
K1 0.012(3) 0.012(3) 0.026(4) 0.000 0.000 0.000
As2 0.006(2) 0.006(2) 0.025(3) 0.000 0.000 0.000
Fe3 0.005(2) 0.005(2) 0.023(3) 0.000 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 As2 3.3849(18) 25 ?
Ba1 As2 3.3849(18) 9_444 ?
Ba1 As2 3.3849(18) 25_455 ?
Ba1 As2 3.3849(18) 25_545 ?
Ba1 As2 3.3849(18) 25_445 ?
Ba1 As2 3.3849(18) 9_554 ?
Ba1 As2 3.3849(18) 9_454 ?
Ba1 As2 3.3849(18) 9_544 ?
Ba1 Ba1 3.8822(4) 1_455 ?
Ba1 K1 3.8822(4) 1_565 ?
Ba1 Ba1 3.8822(4) 1_545 ?
Ba1 K1 3.8822(4) 1_655 ?
As2 Fe3 2.3960(18) 25_455 ?
As2 Fe3 2.3960(18) 1_545 ?
As2 Fe3 2.3960(18) 25 ?
As2 Fe3 2.3960(18) . ?
As2 K1 3.3849(18) 9 ?
As2 Ba1 3.3849(18) 9 ?
As2 Ba1 3.3849(18) 9_545 ?
As2 K1 3.3849(18) 9_545 ?
As2 K1 3.3849(18) 9_455 ?
As2 Ba1 3.3849(18) 9_455 ?
As2 K1 3.3849(18) 9_445 ?
As2 Ba1 3.3849(18) 9_445 ?
Fe3 As2 2.3960(18) 25_455 ?
Fe3 As2 2.3960(18) 1_565 ?
Fe3 As2 2.3960(18) 25 ?
Fe3 Fe3 2.7451(3) 25_565 ?
Fe3 Fe3 2.7451(3) 25_455 ?
Fe3 Fe3 2.7451(3) 25_465 ?
Fe3 Fe3 2.7451(3) 25 ?
Fe3 Ba1 3.9020(3) 9 ?
Fe3 K1 3.9020(3) 9 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As2 Ba1 As2 180.00(8) 25 9_444 ?
As2 Ba1 As2 69.98(4) 25 25_455 ?
As2 Ba1 As2 110.02(4) 9_444 25_455 ?
As2 Ba1 As2 69.98(4) 25 25_545 ?
As2 Ba1 As2 110.02(4) 9_444 25_545 ?
As2 Ba1 As2 108.39(8) 25_455 25_545 ?
As2 Ba1 As2 108.39(8) 25 25_445 ?
As2 Ba1 As2 71.61(8) 9_444 25_445 ?
As2 Ba1 As2 69.98(4) 25_455 25_445 ?
As2 Ba1 As2 69.98(4) 25_545 25_445 ?
As2 Ba1 As2 71.61(8) 25 9_554 ?
As2 Ba1 As2 108.39(8) 9_444 9_554 ?
As2 Ba1 As2 110.02(4) 25_455 9_554 ?
As2 Ba1 As2 110.02(4) 25_545 9_554 ?
As2 Ba1 As2 180.00(8) 25_445 9_554 ?
As2 Ba1 As2 110.02(4) 25 9_454 ?
As2 Ba1 As2 69.98(4) 9_444 9_454 ?
As2 Ba1 As2 71.61(8) 25_455 9_454 ?
As2 Ba1 As2 180.00(8) 25_545 9_454 ?
As2 Ba1 As2 110.02(4) 25_445 9_454 ?
As2 Ba1 As2 69.98(4) 9_554 9_454 ?
As2 Ba1 As2 110.02(4) 25 9_544 ?
As2 Ba1 As2 69.98(4) 9_444 9_544 ?
As2 Ba1 As2 180.00(8) 25_455 9_544 ?
As2 Ba1 As2 71.61(8) 25_545 9_544 ?
As2 Ba1 As2 110.02(4) 25_445 9_544 ?
As2 Ba1 As2 69.98(4) 9_554 9_544 ?
As2 Ba1 As2 108.39(8) 9_454 9_544 ?
As2 Ba1 Ba1 124.99(2) 25 1_455 ?
As2 Ba1 Ba1 55.01(2) 9_444 1_455 ?
As2 Ba1 Ba1 55.01(2) 25_455 1_455 ?
As2 Ba1 Ba1 124.99(2) 25_545 1_455 ?
As2 Ba1 Ba1 55.01(2) 25_445 1_455 ?
As2 Ba1 Ba1 124.99(2) 9_554 1_455 ?
As2 Ba1 Ba1 55.01(2) 9_454 1_455 ?
As2 Ba1 Ba1 124.99(2) 9_544 1_455 ?
As2 Ba1 K1 55.01(2) 25 1_565 ?
As2 Ba1 K1 124.99(2) 9_444 1_565 ?
As2 Ba1 K1 55.01(2) 25_455 1_565 ?
As2 Ba1 K1 124.99(2) 25_545 1_565 ?
As2 Ba1 K1 124.99(2) 25_445 1_565 ?
As2 Ba1 K1 55.01(2) 9_554 1_565 ?
As2 Ba1 K1 55.01(2) 9_454 1_565 ?
As2 Ba1 K1 124.99(2) 9_544 1_565 ?
Ba1 Ba1 K1 90.0 1_455 1_565 ?
As2 Ba1 Ba1 124.99(2) 25 1_545 ?
As2 Ba1 Ba1 55.01(2) 9_444 1_545 ?
As2 Ba1 Ba1 124.99(2) 25_455 1_545 ?
As2 Ba1 Ba1 55.01(2) 25_545 1_545 ?
As2 Ba1 Ba1 55.01(2) 25_445 1_545 ?
As2 Ba1 Ba1 124.99(2) 9_554 1_545 ?
As2 Ba1 Ba1 124.99(2) 9_454 1_545 ?
As2 Ba1 Ba1 55.01(2) 9_544 1_545 ?
Ba1 Ba1 Ba1 90.0 1_455 1_545 ?
K1 Ba1 Ba1 180.0 1_565 1_545 ?
As2 Ba1 K1 55.01(2) 25 1_655 ?
As2 Ba1 K1 124.99(2) 9_444 1_655 ?
As2 Ba1 K1 124.99(2) 25_455 1_655 ?
As2 Ba1 K1 55.01(2) 25_545 1_655 ?
As2 Ba1 K1 124.99(2) 25_445 1_655 ?
As2 Ba1 K1 55.01(2) 9_554 1_655 ?
As2 Ba1 K1 124.99(2) 9_454 1_655 ?
As2 Ba1 K1 55.01(2) 9_544 1_655 ?
Ba1 Ba1 K1 180.0 1_455 1_655 ?
K1 Ba1 K1 90.0 1_565 1_655 ?
Ba1 Ba1 K1 90.0 1_545 1_655 ?
Fe3 As2 Fe3 69.90(6) 25_455 1_545 ?
Fe3 As2 Fe3 108.22(12) 25_455 25 ?
Fe3 As2 Fe3 69.90(6) 1_545 25 ?
Fe3 As2 Fe3 69.90(6) 25_455 . ?
Fe3 As2 Fe3 108.22(12) 1_545 . ?
Fe3 As2 Fe3 69.90(6) 25 . ?
Fe3 As2 K1 143.858(5) 25_455 9 ?
Fe3 As2 K1 143.858(5) 1_545 9 ?
Fe3 As2 K1 83.014(16) 25 9 ?
Fe3 As2 K1 83.014(16) . 9 ?
Fe3 As2 Ba1 143.858(5) 25_455 9 ?
Fe3 As2 Ba1 143.858(5) 1_545 9 ?
Fe3 As2 Ba1 83.014(16) 25 9 ?
Fe3 As2 Ba1 83.014(16) . 9 ?
K1 As2 Ba1 0.0 9 9 ?
Fe3 As2 Ba1 143.858(5) 25_455 9_545 ?
Fe3 As2 Ba1 83.014(16) 1_545 9_545 ?
Fe3 As2 Ba1 83.014(16) 25 9_545 ?
Fe3 As2 Ba1 143.858(4) . 9_545 ?
K1 As2 Ba1 69.98(4) 9 9_545 ?
Ba1 As2 Ba1 69.98(4) 9 9_545 ?
Fe3 As2 K1 143.858(5) 25_455 9_545 ?
Fe3 As2 K1 83.014(16) 1_545 9_545 ?
Fe3 As2 K1 83.014(16) 25 9_545 ?
Fe3 As2 K1 143.858(4) . 9_545 ?
K1 As2 K1 69.98(4) 9 9_545 ?
Ba1 As2 K1 69.98(4) 9 9_545 ?
Ba1 As2 K1 0.0 9_545 9_545 ?
Fe3 As2 K1 83.014(16) 25_455 9_455 ?
Fe3 As2 K1 143.858(5) 1_545 9_455 ?
Fe3 As2 K1 143.858(4) 25 9_455 ?
Fe3 As2 K1 83.014(16) . 9_455 ?
K1 As2 K1 69.98(4) 9 9_455 ?
Ba1 As2 K1 69.98(4) 9 9_455 ?
Ba1 As2 K1 108.39(8) 9_545 9_455 ?
K1 As2 K1 108.39(8) 9_545 9_455 ?
Fe3 As2 Ba1 83.014(16) 25_455 9_455 ?
Fe3 As2 Ba1 143.858(5) 1_545 9_455 ?
Fe3 As2 Ba1 143.858(4) 25 9_455 ?
Fe3 As2 Ba1 83.014(16) . 9_455 ?
K1 As2 Ba1 69.98(4) 9 9_455 ?
Ba1 As2 Ba1 69.98(4) 9 9_455 ?
Ba1 As2 Ba1 108.39(8) 9_545 9_455 ?
K1 As2 Ba1 108.39(8) 9_545 9_455 ?
K1 As2 Ba1 0.0 9_455 9_455 ?
Fe3 As2 K1 83.014(16) 25_455 9_445 ?
Fe3 As2 K1 83.014(16) 1_545 9_445 ?
Fe3 As2 K1 143.858(5) 25 9_445 ?
Fe3 As2 K1 143.858(5) . 9_445 ?
K1 As2 K1 108.39(8) 9 9_445 ?
Ba1 As2 K1 108.39(8) 9 9_445 ?
Ba1 As2 K1 69.98(4) 9_545 9_445 ?
K1 As2 K1 69.98(4) 9_545 9_445 ?
K1 As2 K1 69.98(4) 9_455 9_445 ?
Ba1 As2 K1 69.98(4) 9_455 9_445 ?
Fe3 As2 Ba1 83.014(16) 25_455 9_445 ?
Fe3 As2 Ba1 83.014(16) 1_545 9_445 ?
Fe3 As2 Ba1 143.858(5) 25 9_445 ?
Fe3 As2 Ba1 143.858(5) . 9_445 ?
K1 As2 Ba1 108.39(8) 9 9_445 ?
Ba1 As2 Ba1 108.39(8) 9 9_445 ?
Ba1 As2 Ba1 69.98(4) 9_545 9_445 ?
K1 As2 Ba1 69.98(4) 9_545 9_445 ?
K1 As2 Ba1 69.98(4) 9_455 9_445 ?
Ba1 As2 Ba1 69.98(4) 9_455 9_445 ?
K1 As2 Ba1 0.0 9_445 9_445 ?
As2 Fe3 As2 110.10(6) . 25_455 ?
As2 Fe3 As2 108.22(12) . 1_565 ?
As2 Fe3 As2 110.10(6) 25_455 1_565 ?
As2 Fe3 As2 110.10(6) . 25 ?
As2 Fe3 As2 108.22(12) 25_455 25 ?
As2 Fe3 As2 110.10(6) 1_565 25 ?
As2 Fe3 Fe3 124.95(3) . 25_565 ?
As2 Fe3 Fe3 124.95(3) 25_455 25_565 ?
As2 Fe3 Fe3 55.05(3) 1_565 25_565 ?
As2 Fe3 Fe3 55.05(3) 25 25_565 ?
As2 Fe3 Fe3 55.05(3) . 25_455 ?
As2 Fe3 Fe3 55.05(3) 25_455 25_455 ?
As2 Fe3 Fe3 124.95(3) 1_565 25_455 ?
As2 Fe3 Fe3 124.95(3) 25 25_455 ?
Fe3 Fe3 Fe3 180.0 25_565 25_455 ?
As2 Fe3 Fe3 124.95(3) . 25_465 ?
As2 Fe3 Fe3 55.05(3) 25_455 25_465 ?
As2 Fe3 Fe3 55.05(3) 1_565 25_465 ?
As2 Fe3 Fe3 124.95(3) 25 25_465 ?
Fe3 Fe3 Fe3 90.0 25_565 25_465 ?
Fe3 Fe3 Fe3 90.0 25_455 25_465 ?
As2 Fe3 Fe3 55.05(3) . 25 ?
As2 Fe3 Fe3 124.95(3) 25_455 25 ?
As2 Fe3 Fe3 124.95(3) 1_565 25 ?
As2 Fe3 Fe3 55.05(3) 25 25 ?
Fe3 Fe3 Fe3 90.0 25_565 25 ?
Fe3 Fe3 Fe3 90.0 25_455 25 ?
Fe3 Fe3 Fe3 180.0 25_465 25 ?
As2 Fe3 Ba1 59.43(5) . 9 ?
As2 Fe3 Ba1 155.72(6) 25_455 9 ?
As2 Fe3 Ba1 59.43(5) 1_565 9 ?
As2 Fe3 Ba1 96.06(6) 25 9 ?
Fe3 Fe3 Ba1 69.405(2) 25_565 9 ?
Fe3 Fe3 Ba1 110.595(2) 25_455 9 ?
Fe3 Fe3 Ba1 110.595(2) 25_465 9 ?
Fe3 Fe3 Ba1 69.405(3) 25 9 ?
As2 Fe3 K1 59.43(5) . 9 ?
As2 Fe3 K1 155.72(6) 25_455 9 ?
As2 Fe3 K1 59.43(5) 1_565 9 ?
As2 Fe3 K1 96.06(6) 25 9 ?
Fe3 Fe3 K1 69.405(2) 25_565 9 ?
Fe3 Fe3 K1 110.595(2) 25_455 9 ?
Fe3 Fe3 K1 110.595(2) 25_465 9 ?
Fe3 Fe3 K1 69.405(3) 25 9 ?
Ba1 Fe3 K1 0.0 9 9 ?
As2 Fe3 Ba1 96.06(6) . . ?
As2 Fe3 Ba1 59.43(5) 25_455 . ?
As2 Fe3 Ba1 155.72(6) 1_565 . ?
As2 Fe3 Ba1 59.43(5) 25 . ?
Fe3 Fe3 Ba1 110.595(2) 25_565 . ?
Fe3 Fe3 Ba1 69.405(2) 25_455 . ?
Fe3 Fe3 Ba1 110.595(2) 25_465 . ?
Fe3 Fe3 Ba1 69.405(3) 25 . ?
Ba1 Fe3 Ba1 138.810(5) 9 . ?
K1 Fe3 Ba1 138.810(5) 9 . ?

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        20.95
_diffrn_measured_fraction_theta_full 0.939
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.265

# Attachment 'Ba54K43Sn03Fe2As2r.cif'

data_data_0m2
_database_code_depnum_ccdc_archive 'CCDC 734671'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Ba0.50 Fe2 K0.40 Sn0.10'
_chemical_formula_weight         357.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   3.9021(5)
_cell_length_b                   3.9021(5)
_cell_length_c                   13.3538(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     203.33(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    99
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      28.49

_exptl_crystal_description       plate
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             317
_exptl_absorpt_coefficient_mu    28.797
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            547
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         28.49
_reflns_number_total             99
_reflns_number_gt                96
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX CCD area detector'
_computing_cell_refinement       'Bruker APEX CCD area detector'
_computing_data_reduction        'Bruker APEX CCD area detector'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         99
_refine_ls_number_parameters     12
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.0000 0.0148(7) Uani 0.546(8) 16 d SP . .
K1 K 0.0000 0.0000 0.0000 0.0148(7) Uani 0.425(9) 16 d SP . .
As2 As 0.0000 0.0000 0.35419(10) 0.0117(6) Uani 1 8 d S . .
Fe3 Fe 0.0000 0.5000 0.2500 0.0106(6) Uani 1 8 d S . .
Sn1 Sn 0.0000 0.0000 0.097(5) 0.0148(7) Uani 0.014(3) 8 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0153(8) 0.0153(8) 0.0140(11) 0.000 0.000 0.000
K1 0.0153(8) 0.0153(8) 0.0140(11) 0.000 0.000 0.000
As2 0.0100(6) 0.0100(6) 0.0151(9) 0.000 0.000 0.000
Fe3 0.0082(7) 0.0082(7) 0.0153(11) 0.000 0.000 0.000
Sn1 0.0153(8) 0.0153(8) 0.0140(11) 0.000 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Sn1 1.29(6) 17 ?
Ba1 Sn1 1.29(6) . ?
Ba1 As2 3.3771(9) 25 ?
Ba1 As2 3.3771(9) 9_444 ?
Ba1 As2 3.3771(9) 25_455 ?
Ba1 As2 3.3771(9) 25_545 ?
Ba1 As2 3.3771(9) 25_445 ?
Ba1 As2 3.3771(9) 9_554 ?
Ba1 As2 3.3771(9) 9_454 ?
Ba1 As2 3.3771(9) 9_544 ?
Ba1 Fe3 3.8668(4) . ?
Ba1 Fe3 3.8668(4) 25 ?
As2 Fe3 2.3963(8) 25_455 ?
As2 Fe3 2.3963(8) 1_545 ?
As2 Fe3 2.3963(8) 25 ?
As2 Fe3 2.3963(8) . ?
As2 Sn1 2.837(15) 25 ?
As2 Sn1 2.837(15) 25_445 ?
As2 Sn1 2.837(15) 25_455 ?
As2 Sn1 2.837(15) 25_545 ?
As2 Ba1 3.3771(9) 9 ?
As2 K1 3.3771(9) 9 ?
As2 Ba1 3.3771(9) 9_445 ?
As2 Ba1 3.3771(9) 9_455 ?
Fe3 As2 2.3963(8) 25_455 ?
Fe3 As2 2.3963(8) 1_565 ?
Fe3 As2 2.3963(8) 25 ?
Fe3 Fe3 2.7592(4) 25_565 ?
Fe3 Fe3 2.7592(4) 25_455 ?
Fe3 Fe3 2.7592(4) 25_465 ?
Fe3 Fe3 2.7592(4) 25 ?
Fe3 Sn1 2.83(5) . ?
Fe3 Sn1 2.83(5) 25 ?
Fe3 Sn1 2.83(5) 25_455 ?
Fe3 Sn1 2.83(5) 1_565 ?
Sn1 Sn1 2.58(13) 17 ?
Sn1 Fe3 2.83(5) 25 ?
Sn1 Fe3 2.83(5) 25_455 ?
Sn1 Fe3 2.83(5) 1_545 ?
Sn1 As2 2.837(15) 25 ?
Sn1 As2 2.837(15) 25_445 ?
Sn1 As2 2.837(15) 25_545 ?
Sn1 As2 2.837(15) 25_455 ?
Sn1 K1 4.11(2) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn1 Ba1 Sn1 180.000(1) 17 . ?
Sn1 Ba1 As2 125.21(2) 17 25 ?
Sn1 Ba1 As2 54.79(2) . 25 ?
Sn1 Ba1 As2 54.79(2) 17 9_444 ?
Sn1 Ba1 As2 125.21(2) . 9_444 ?
As2 Ba1 As2 180.00(4) 25 9_444 ?
Sn1 Ba1 As2 125.21(2) 17 25_455 ?
Sn1 Ba1 As2 54.79(2) . 25_455 ?
As2 Ba1 As2 70.58(2) 25 25_455 ?
As2 Ba1 As2 109.42(2) 9_444 25_455 ?
Sn1 Ba1 As2 125.21(2) 17 25_545 ?
Sn1 Ba1 As2 54.79(2) . 25_545 ?
As2 Ba1 As2 70.58(2) 25 25_545 ?
As2 Ba1 As2 109.42(2) 9_444 25_545 ?
As2 Ba1 As2 109.58(4) 25_455 25_545 ?
Sn1 Ba1 As2 125.21(2) 17 25_445 ?
Sn1 Ba1 As2 54.79(2) . 25_445 ?
As2 Ba1 As2 109.58(4) 25 25_445 ?
As2 Ba1 As2 70.42(4) 9_444 25_445 ?
As2 Ba1 As2 70.58(2) 25_455 25_445 ?
As2 Ba1 As2 70.58(2) 25_545 25_445 ?
Sn1 Ba1 As2 54.79(2) 17 9_554 ?
Sn1 Ba1 As2 125.21(2) . 9_554 ?
As2 Ba1 As2 70.42(4) 25 9_554 ?
As2 Ba1 As2 109.58(4) 9_444 9_554 ?
As2 Ba1 As2 109.42(2) 25_455 9_554 ?
As2 Ba1 As2 109.42(2) 25_545 9_554 ?
As2 Ba1 As2 180.0 25_445 9_554 ?
Sn1 Ba1 As2 54.79(2) 17 9_454 ?
Sn1 Ba1 As2 125.21(2) . 9_454 ?
As2 Ba1 As2 109.42(2) 25 9_454 ?
As2 Ba1 As2 70.58(2) 9_444 9_454 ?
As2 Ba1 As2 70.42(4) 25_455 9_454 ?
As2 Ba1 As2 180.0 25_545 9_454 ?
As2 Ba1 As2 109.42(2) 25_445 9_454 ?
As2 Ba1 As2 70.58(2) 9_554 9_454 ?
Sn1 Ba1 As2 54.79(2) 17 9_544 ?
Sn1 Ba1 As2 125.21(2) . 9_544 ?
As2 Ba1 As2 109.42(2) 25 9_544 ?
As2 Ba1 As2 70.58(2) 9_444 9_544 ?
As2 Ba1 As2 180.0 25_455 9_544 ?
As2 Ba1 As2 70.42(4) 25_545 9_544 ?
As2 Ba1 As2 109.42(2) 25_445 9_544 ?
As2 Ba1 As2 70.58(2) 9_554 9_544 ?
As2 Ba1 As2 109.58(4) 9_454 9_544 ?
Sn1 Ba1 Fe3 149.697(5) 17 . ?
Sn1 Ba1 Fe3 30.303(5) . . ?
As2 Ba1 Fe3 37.879(16) 25 . ?
As2 Ba1 Fe3 142.121(16) 9_444 . ?
As2 Ba1 Fe3 37.879(16) 25_455 . ?
As2 Ba1 Fe3 78.095(19) 25_545 . ?
As2 Ba1 Fe3 78.09(2) 25_445 . ?
As2 Ba1 Fe3 101.91(2) 9_554 . ?
As2 Ba1 Fe3 101.905(19) 9_454 . ?
As2 Ba1 Fe3 142.121(16) 9_544 . ?
Sn1 Ba1 Fe3 149.697(5) 17 25 ?
Sn1 Ba1 Fe3 30.303(5) . 25 ?
As2 Ba1 Fe3 37.879(16) 25 25 ?
As2 Ba1 Fe3 142.121(16) 9_444 25 ?
As2 Ba1 Fe3 78.095(19) 25_455 25 ?
As2 Ba1 Fe3 37.879(16) 25_545 25 ?
As2 Ba1 Fe3 78.09(2) 25_445 25 ?
As2 Ba1 Fe3 101.91(2) 9_554 25 ?
As2 Ba1 Fe3 142.121(16) 9_454 25 ?
As2 Ba1 Fe3 101.905(19) 9_544 25 ?
Fe3 Ba1 Fe3 41.806(6) . 25 ?
Fe3 As2 Fe3 70.30(3) 25_455 1_545 ?
Fe3 As2 Fe3 109.01(5) 25_455 25 ?
Fe3 As2 Fe3 70.30(3) 1_545 25 ?
Fe3 As2 Fe3 70.30(3) 25_455 . ?
Fe3 As2 Fe3 109.01(5) 1_545 . ?
Fe3 As2 Fe3 70.30(3) 25 . ?
Fe3 As2 Sn1 134.0(8) 25_455 25 ?
Fe3 As2 Sn1 134.0(8) 1_545 25 ?
Fe3 As2 Sn1 64.8(10) 25 25 ?
Fe3 As2 Sn1 64.8(10) . 25 ?
Fe3 As2 Sn1 64.8(10) 25_455 25_445 ?
Fe3 As2 Sn1 64.8(10) 1_545 25_445 ?
Fe3 As2 Sn1 134.0(8) 25 25_445 ?
Fe3 As2 Sn1 134.0(8) . 25_445 ?
Sn1 As2 Sn1 153(3) 25 25_445 ?
Fe3 As2 Sn1 64.8(10) 25_455 25_455 ?
Fe3 As2 Sn1 134.0(8) 1_545 25_455 ?
Fe3 As2 Sn1 134.0(8) 25 25_455 ?
Fe3 As2 Sn1 64.8(10) . 25_455 ?
Sn1 As2 Sn1 86.9(6) 25 25_455 ?
Sn1 As2 Sn1 86.9(6) 25_445 25_455 ?
Fe3 As2 Sn1 134.0(8) 25_455 25_545 ?
Fe3 As2 Sn1 64.8(10) 1_545 25_545 ?
Fe3 As2 Sn1 64.8(10) 25 25_545 ?
Fe3 As2 Sn1 134.0(8) . 25_545 ?
Sn1 As2 Sn1 86.9(6) 25 25_545 ?
Sn1 As2 Sn1 86.9(6) 25_445 25_545 ?
Sn1 As2 Sn1 153(3) 25_455 25_545 ?
Fe3 As2 Ba1 143.625(3) 25_455 9 ?
Fe3 As2 Ba1 143.625(3) 1_545 9 ?
Fe3 As2 Ba1 82.205(10) 25 9 ?
Fe3 As2 Ba1 82.205(10) . 9 ?
Sn1 As2 Ba1 21.8(13) 25 9 ?
Sn1 As2 Ba1 131.4(13) 25_445 9 ?
Sn1 As2 Ba1 82.3(7) 25_455 9 ?
Sn1 As2 Ba1 82.3(7) 25_545 9 ?
Fe3 As2 K1 143.625(3) 25_455 9 ?
Fe3 As2 K1 143.625(3) 1_545 9 ?
Fe3 As2 K1 82.205(10) 25 9 ?
Fe3 As2 K1 82.205(10) . 9 ?
Sn1 As2 K1 21.8(13) 25 9 ?
Sn1 As2 K1 131.4(13) 25_445 9 ?
Sn1 As2 K1 82.3(7) 25_455 9 ?
Sn1 As2 K1 82.3(7) 25_545 9 ?
Ba1 As2 K1 0.0 9 9 ?
Fe3 As2 Ba1 82.205(10) 25_455 9_445 ?
Fe3 As2 Ba1 82.205(10) 1_545 9_445 ?
Fe3 As2 Ba1 143.625(3) 25 9_445 ?
Fe3 As2 Ba1 143.625(3) . 9_445 ?
Sn1 As2 Ba1 131.4(13) 25 9_445 ?
Sn1 As2 Ba1 21.8(13) 25_445 9_445 ?
Sn1 As2 Ba1 82.3(7) 25_455 9_445 ?
Sn1 As2 Ba1 82.3(7) 25_545 9_445 ?
Ba1 As2 Ba1 109.58(4) 9 9_445 ?
K1 As2 Ba1 109.58(4) 9 9_445 ?
Fe3 As2 Ba1 82.205(10) 25_455 9_455 ?
Fe3 As2 Ba1 143.625(3) 1_545 9_455 ?
Fe3 As2 Ba1 143.625(3) 25 9_455 ?
Fe3 As2 Ba1 82.205(10) . 9_455 ?
Sn1 As2 Ba1 82.3(7) 25 9_455 ?
Sn1 As2 Ba1 82.3(7) 25_445 9_455 ?
Sn1 As2 Ba1 21.8(13) 25_455 9_455 ?
Sn1 As2 Ba1 131.4(13) 25_545 9_455 ?
Ba1 As2 Ba1 70.58(2) 9 9_455 ?
K1 As2 Ba1 70.58(2) 9 9_455 ?
Ba1 As2 Ba1 70.58(2) 9_445 9_455 ?
As2 Fe3 As2 109.70(3) 25_455 1_565 ?
As2 Fe3 As2 109.01(5) 25_455 25 ?
As2 Fe3 As2 109.70(3) 1_565 25 ?
As2 Fe3 As2 109.70(3) 25_455 . ?
As2 Fe3 As2 109.01(5) 1_565 . ?
As2 Fe3 As2 109.70(3) 25 . ?
As2 Fe3 Fe3 125.150(14) 25_455 25_565 ?
As2 Fe3 Fe3 54.850(14) 1_565 25_565 ?
As2 Fe3 Fe3 54.850(14) 25 25_565 ?
As2 Fe3 Fe3 125.150(14) . 25_565 ?
As2 Fe3 Fe3 54.850(14) 25_455 25_455 ?
As2 Fe3 Fe3 125.150(14) 1_565 25_455 ?
As2 Fe3 Fe3 125.150(14) 25 25_455 ?
As2 Fe3 Fe3 54.850(14) . 25_455 ?
Fe3 Fe3 Fe3 180.0 25_565 25_455 ?
As2 Fe3 Fe3 54.850(14) 25_455 25_465 ?
As2 Fe3 Fe3 54.850(14) 1_565 25_465 ?
As2 Fe3 Fe3 125.150(14) 25 25_465 ?
As2 Fe3 Fe3 125.150(14) . 25_465 ?
Fe3 Fe3 Fe3 90.0 25_565 25_465 ?
Fe3 Fe3 Fe3 90.0 25_455 25_465 ?
As2 Fe3 Fe3 125.150(14) 25_455 25 ?
As2 Fe3 Fe3 125.150(14) 1_565 25 ?
As2 Fe3 Fe3 54.850(14) 25 25 ?
As2 Fe3 Fe3 54.850(14) . 25 ?
Fe3 Fe3 Fe3 90.0 25_565 25 ?
Fe3 Fe3 Fe3 90.0 25_455 25 ?
Fe3 Fe3 Fe3 180.0 25_465 25 ?
As2 Fe3 Sn1 65.1(4) 25_455 . ?
As2 Fe3 Sn1 169.1(9) 1_565 . ?
As2 Fe3 Sn1 65.1(4) 25 . ?
As2 Fe3 Sn1 81.9(9) . . ?
Fe3 Fe3 Sn1 119.2(5) 25_565 . ?
Fe3 Fe3 Sn1 60.8(5) 25_455 . ?
Fe3 Fe3 Sn1 119.2(5) 25_465 . ?
Fe3 Fe3 Sn1 60.8(5) 25 . ?
As2 Fe3 Sn1 169.1(9) 25_455 25 ?
As2 Fe3 Sn1 65.1(4) 1_565 25 ?
As2 Fe3 Sn1 81.9(9) 25 25 ?
As2 Fe3 Sn1 65.1(4) . 25 ?
Fe3 Fe3 Sn1 60.8(5) 25_565 25 ?
Fe3 Fe3 Sn1 119.2(5) 25_455 25 ?
Fe3 Fe3 Sn1 119.2(5) 25_465 25 ?
Fe3 Fe3 Sn1 60.8(5) 25 25 ?
Sn1 Fe3 Sn1 121.6(10) . 25 ?
As2 Fe3 Sn1 81.9(9) 25_455 25_455 ?
As2 Fe3 Sn1 65.1(4) 1_565 25_455 ?
As2 Fe3 Sn1 169.1(9) 25 25_455 ?
As2 Fe3 Sn1 65.1(4) . 25_455 ?
Fe3 Fe3 Sn1 119.2(5) 25_565 25_455 ?
Fe3 Fe3 Sn1 60.8(5) 25_455 25_455 ?
Fe3 Fe3 Sn1 60.8(5) 25_465 25_455 ?
Fe3 Fe3 Sn1 119.2(5) 25 25_455 ?
Sn1 Fe3 Sn1 121.6(11) . 25_455 ?
Sn1 Fe3 Sn1 87.2(18) 25 25_455 ?
As2 Fe3 Sn1 65.1(4) 25_455 1_565 ?
As2 Fe3 Sn1 81.9(9) 1_565 1_565 ?
As2 Fe3 Sn1 65.1(4) 25 1_565 ?
As2 Fe3 Sn1 169.1(9) . 1_565 ?
Fe3 Fe3 Sn1 60.8(5) 25_565 1_565 ?
Fe3 Fe3 Sn1 119.2(5) 25_455 1_565 ?
Fe3 Fe3 Sn1 60.8(5) 25_465 1_565 ?
Fe3 Fe3 Sn1 119.2(5) 25 1_565 ?
Sn1 Fe3 Sn1 87.2(18) . 1_565 ?
Sn1 Fe3 Sn1 121.6(11) 25 1_565 ?
Sn1 Fe3 Sn1 121.6(10) 25_455 1_565 ?
Ba1 Sn1 Sn1 0.000(1) . 17 ?
Ba1 Sn1 Fe3 136.4(9) . . ?
Sn1 Sn1 Fe3 136.4(9) 17 . ?
Ba1 Sn1 Fe3 136.4(9) . 25 ?
Sn1 Sn1 Fe3 136.4(9) 17 25 ?
Fe3 Sn1 Fe3 58.4(10) . 25 ?
Ba1 Sn1 Fe3 136.4(9) . 25_455 ?
Sn1 Sn1 Fe3 136.4(9) 17 25_455 ?
Fe3 Sn1 Fe3 58.4(10) . 25_455 ?
Fe3 Sn1 Fe3 87.2(18) 25 25_455 ?
Ba1 Sn1 Fe3 136.4(9) . 1_545 ?
Sn1 Sn1 Fe3 136.4(9) 17 1_545 ?
Fe3 Sn1 Fe3 87.2(18) . 1_545 ?
Fe3 Sn1 Fe3 58.4(10) 25 1_545 ?
Fe3 Sn1 Fe3 58.4(10) 25_455 1_545 ?
Ba1 Sn1 As2 103.4(13) . 25 ?
Sn1 Sn1 As2 103.4(13) 17 25 ?
Fe3 Sn1 As2 50.0(6) . 25 ?
Fe3 Sn1 As2 50.0(6) 25 25 ?
Fe3 Sn1 As2 107.8(17) 25_455 25 ?
Fe3 Sn1 As2 107.8(17) 1_545 25 ?
Ba1 Sn1 As2 103.4(13) . 25_445 ?
Sn1 Sn1 As2 103.4(13) 17 25_445 ?
Fe3 Sn1 As2 107.8(17) . 25_445 ?
Fe3 Sn1 As2 107.8(17) 25 25_445 ?
Fe3 Sn1 As2 50.0(6) 25_455 25_445 ?
Fe3 Sn1 As2 50.0(6) 1_545 25_445 ?
As2 Sn1 As2 153(3) 25 25_445 ?
Ba1 Sn1 As2 103.4(13) . 25_545 ?
Sn1 Sn1 As2 103.4(13) 17 25_545 ?
Fe3 Sn1 As2 107.8(17) . 25_545 ?
Fe3 Sn1 As2 50.0(6) 25 25_545 ?
Fe3 Sn1 As2 107.8(17) 25_455 25_545 ?
Fe3 Sn1 As2 50.0(6) 1_545 25_545 ?
As2 Sn1 As2 86.9(6) 25 25_545 ?
As2 Sn1 As2 86.9(6) 25_445 25_545 ?
Ba1 Sn1 As2 103.4(13) . 25_455 ?
Sn1 Sn1 As2 103.4(13) 17 25_455 ?
Fe3 Sn1 As2 50.0(6) . 25_455 ?
Fe3 Sn1 As2 107.8(17) 25 25_455 ?
Fe3 Sn1 As2 50.0(6) 25_455 25_455 ?
Fe3 Sn1 As2 107.8(17) 1_545 25_455 ?
As2 Sn1 As2 86.9(6) 25 25_455 ?
As2 Sn1 As2 86.9(6) 25_445 25_455 ?
As2 Sn1 As2 153(3) 25_545 25_455 ?
Ba1 Sn1 K1 71.7(8) . 1_545 ?
Sn1 Sn1 K1 71.7(8) 17 1_545 ?
Fe3 Sn1 K1 151.9(17) . 1_545 ?
Fe3 Sn1 K1 103.1(4) 25 1_545 ?
Fe3 Sn1 K1 103.1(4) 25_455 1_545 ?
Fe3 Sn1 K1 64.69(5) 1_545 1_545 ?
As2 Sn1 K1 136.5(3) 25 1_545 ?
As2 Sn1 K1 54.5(3) 25_445 1_545 ?
As2 Sn1 K1 54.5(3) 25_545 1_545 ?
As2 Sn1 K1 136.5(3) 25_455 1_545 ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        28.49
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.375

# Attachment 'Ba61K35Sn4Fe2As21r.cif'

data_jm2102a_0m
_database_code_depnum_ccdc_archive 'CCDC 734672'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Ba0.61 Fe2 K0.35 Sn0.04'
_chemical_formula_weight         363.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   3.9063(11)
_cell_length_b                   3.9063(11)
_cell_length_c                   13.352(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     203.75(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    108
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      29.38

_exptl_crystal_description       plate
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             314
_exptl_absorpt_coefficient_mu    28.316
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            581
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         29.38
_reflns_number_total             108
_reflns_number_gt                101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0036(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         108
_refine_ls_number_parameters     13
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.0000 0.0153(5) Uani 0.606(9) 16 d SP . .
K1 K 0.0000 0.0000 0.0000 0.0153(5) Uani 0.349(11) 16 d SP . .
As2 As 0.0000 0.0000 0.35427(8) 0.0104(4) Uani 1 8 d S . .
Fe3 Fe 0.0000 0.5000 0.2500 0.0101(4) Uani 1 8 d S . .
Sn1 Sn 0.0000 0.0000 0.094(2) 0.0153(5) Uani 0.022(2) 8 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0166(6) 0.0166(6) 0.0128(8) 0.000 0.000 0.000
K1 0.0166(6) 0.0166(6) 0.0128(8) 0.000 0.000 0.000
As2 0.0102(5) 0.0102(5) 0.0108(6) 0.000 0.000 0.000
Fe3 0.0091(5) 0.0091(5) 0.0121(7) 0.000 0.000 0.000
Sn1 0.0166(6) 0.0166(6) 0.0128(8) 0.000 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Sn1 1.26(3) . ?
Ba1 Sn1 1.26(3) 17 ?
Ba1 As2 3.3787(9) 25 ?
Ba1 As2 3.3787(9) 9_444 ?
Ba1 As2 3.3787(9) 25_445 ?
Ba1 As2 3.3787(9) 9_554 ?
Ba1 As2 3.3787(9) 25_455 ?
Ba1 As2 3.3787(9) 25_545 ?
Ba1 As2 3.3787(9) 9_454 ?
Ba1 As2 3.3787(9) 9_544 ?
Ba1 Fe3 3.8675(8) . ?
Ba1 Fe3 3.8675(8) 25 ?
As2 Fe3 2.3986(8) 25_455 ?
As2 Fe3 2.3986(8) 1_545 ?
As2 Fe3 2.3986(8) 25 ?
As2 Fe3 2.3986(8) . ?
As2 Sn1 2.846(8) 25 ?
As2 Sn1 2.846(8) 25_445 ?
As2 Sn1 2.846(8) 25_455 ?
As2 Sn1 2.846(8) 25_545 ?
As2 Ba1 3.3787(9) 9 ?
As2 K1 3.3787(9) 9 ?
As2 Ba1 3.3787(9) 9_445 ?
As2 Ba1 3.3787(9) 9_455 ?
Fe3 As2 2.3986(8) 25_455 ?
Fe3 As2 2.3986(8) 1_565 ?
Fe3 As2 2.3986(8) 25 ?
Fe3 Fe3 2.7622(8) 25_565 ?
Fe3 Fe3 2.7622(8) 25_455 ?
Fe3 Fe3 2.7622(8) 25_465 ?
Fe3 Fe3 2.7622(8) 25 ?
Fe3 Sn1 2.85(2) 25 ?
Fe3 Sn1 2.85(2) 25_455 ?
Fe3 Sn1 2.85(2) 1_565 ?
Fe3 Sn1 2.85(2) . ?
Sn1 Sn1 2.52(6) 17 ?
Sn1 As2 2.846(8) 25 ?
Sn1 As2 2.846(8) 25_445 ?
Sn1 As2 2.846(8) 25_455 ?
Sn1 As2 2.846(8) 25_545 ?
Sn1 Fe3 2.85(2) 25 ?
Sn1 Fe3 2.85(2) 25_455 ?
Sn1 Fe3 2.85(2) 1_545 ?
Sn1 K1 4.104(10) 1_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn1 Ba1 Sn1 180.000(1) . 17 ?
Sn1 Ba1 As2 54.837(18) . 25 ?
Sn1 Ba1 As2 125.163(18) 17 25 ?
Sn1 Ba1 As2 125.163(18) . 9_444 ?
Sn1 Ba1 As2 54.837(18) 17 9_444 ?
As2 Ba1 As2 180.00(3) 25 9_444 ?
Sn1 Ba1 As2 54.837(18) . 25_445 ?
Sn1 Ba1 As2 125.163(18) 17 25_445 ?
As2 Ba1 As2 109.67(4) 25 25_445 ?
As2 Ba1 As2 70.33(4) 9_444 25_445 ?
Sn1 Ba1 As2 125.163(18) . 9_554 ?
Sn1 Ba1 As2 54.837(18) 17 9_554 ?
As2 Ba1 As2 70.33(4) 25 9_554 ?
As2 Ba1 As2 109.67(4) 9_444 9_554 ?
As2 Ba1 As2 180.0 25_445 9_554 ?
Sn1 Ba1 As2 54.837(18) . 25_455 ?
Sn1 Ba1 As2 125.163(18) 17 25_455 ?
As2 Ba1 As2 70.630(18) 25 25_455 ?
As2 Ba1 As2 109.370(18) 9_444 25_455 ?
As2 Ba1 As2 70.630(18) 25_445 25_455 ?
As2 Ba1 As2 109.370(18) 9_554 25_455 ?
Sn1 Ba1 As2 54.837(18) . 25_545 ?
Sn1 Ba1 As2 125.163(18) 17 25_545 ?
As2 Ba1 As2 70.630(18) 25 25_545 ?
As2 Ba1 As2 109.370(18) 9_444 25_545 ?
As2 Ba1 As2 70.630(18) 25_445 25_545 ?
As2 Ba1 As2 109.370(18) 9_554 25_545 ?
As2 Ba1 As2 109.67(4) 25_455 25_545 ?
Sn1 Ba1 As2 125.163(18) . 9_454 ?
Sn1 Ba1 As2 54.837(18) 17 9_454 ?
As2 Ba1 As2 109.370(18) 25 9_454 ?
As2 Ba1 As2 70.630(18) 9_444 9_454 ?
As2 Ba1 As2 109.370(18) 25_445 9_454 ?
As2 Ba1 As2 70.630(18) 9_554 9_454 ?
As2 Ba1 As2 70.33(4) 25_455 9_454 ?
As2 Ba1 As2 180.0 25_545 9_454 ?
Sn1 Ba1 As2 125.163(18) . 9_544 ?
Sn1 Ba1 As2 54.837(18) 17 9_544 ?
As2 Ba1 As2 109.370(18) 25 9_544 ?
As2 Ba1 As2 70.630(18) 9_444 9_544 ?
As2 Ba1 As2 109.370(18) 25_445 9_544 ?
As2 Ba1 As2 70.630(18) 9_554 9_544 ?
As2 Ba1 As2 180.0 25_455 9_544 ?
As2 Ba1 As2 70.33(4) 25_545 9_544 ?
As2 Ba1 As2 109.67(4) 9_454 9_544 ?
Sn1 Ba1 Fe3 30.332(10) . . ?
Sn1 Ba1 Fe3 149.668(10) 17 . ?
As2 Ba1 Fe3 37.907(13) 25 . ?
As2 Ba1 Fe3 142.093(13) 9_444 . ?
As2 Ba1 Fe3 78.16(2) 25_445 . ?
As2 Ba1 Fe3 101.84(2) 9_554 . ?
As2 Ba1 Fe3 37.907(13) 25_455 . ?
As2 Ba1 Fe3 78.16(2) 25_545 . ?
As2 Ba1 Fe3 101.84(2) 9_454 . ?
As2 Ba1 Fe3 142.093(13) 9_544 . ?
Sn1 Ba1 Fe3 30.332(10) . 25 ?
Sn1 Ba1 Fe3 149.668(10) 17 25 ?
As2 Ba1 Fe3 37.907(13) 25 25 ?
As2 Ba1 Fe3 142.093(13) 9_444 25 ?
As2 Ba1 Fe3 78.16(2) 25_445 25 ?
As2 Ba1 Fe3 101.84(2) 9_554 25 ?
As2 Ba1 Fe3 78.16(2) 25_455 25 ?
As2 Ba1 Fe3 37.907(13) 25_545 25 ?
As2 Ba1 Fe3 142.093(13) 9_454 25 ?
As2 Ba1 Fe3 101.84(2) 9_544 25 ?
Fe3 Ba1 Fe3 41.844(13) . 25 ?
Fe3 As2 Fe3 70.31(2) 25_455 1_545 ?
Fe3 As2 Fe3 109.03(5) 25_455 25 ?
Fe3 As2 Fe3 70.31(2) 1_545 25 ?
Fe3 As2 Fe3 70.31(2) 25_455 . ?
Fe3 As2 Fe3 109.03(5) 1_545 . ?
Fe3 As2 Fe3 70.31(2) 25 . ?
Fe3 As2 Sn1 134.3(4) 25_455 25 ?
Fe3 As2 Sn1 134.3(4) 1_545 25 ?
Fe3 As2 Sn1 65.2(5) 25 25 ?
Fe3 As2 Sn1 65.2(5) . 25 ?
Fe3 As2 Sn1 65.2(5) 25_455 25_445 ?
Fe3 As2 Sn1 65.2(5) 1_545 25_445 ?
Fe3 As2 Sn1 134.3(4) 25 25_445 ?
Fe3 As2 Sn1 134.3(4) . 25_445 ?
Sn1 As2 Sn1 152.1(12) 25 25_445 ?
Fe3 As2 Sn1 65.2(5) 25_455 25_455 ?
Fe3 As2 Sn1 134.3(4) 1_545 25_455 ?
Fe3 As2 Sn1 134.3(4) 25 25_455 ?
Fe3 As2 Sn1 65.2(5) . 25_455 ?
Sn1 As2 Sn1 86.7(3) 25 25_455 ?
Sn1 As2 Sn1 86.7(3) 25_445 25_455 ?
Fe3 As2 Sn1 134.3(4) 25_455 25_545 ?
Fe3 As2 Sn1 65.2(5) 1_545 25_545 ?
Fe3 As2 Sn1 65.2(5) 25 25_545 ?
Fe3 As2 Sn1 134.3(4) . 25_545 ?
Sn1 As2 Sn1 86.7(3) 25 25_545 ?
Sn1 As2 Sn1 86.7(3) 25_445 25_545 ?
Sn1 As2 Sn1 152.1(12) 25_455 25_545 ?
Fe3 As2 Ba1 143.611(5) 25_455 9 ?
Fe3 As2 Ba1 143.611(5) 1_545 9 ?
Fe3 As2 Ba1 82.159(18) 25 9 ?
Fe3 As2 Ba1 82.159(18) . 9 ?
Sn1 As2 Ba1 21.2(6) 25 9 ?
Sn1 As2 Ba1 130.9(6) 25_445 9 ?
Sn1 As2 Ba1 82.0(4) 25_455 9 ?
Sn1 As2 Ba1 82.0(4) 25_545 9 ?
Fe3 As2 K1 143.611(5) 25_455 9 ?
Fe3 As2 K1 143.611(5) 1_545 9 ?
Fe3 As2 K1 82.159(18) 25 9 ?
Fe3 As2 K1 82.159(18) . 9 ?
Sn1 As2 K1 21.2(6) 25 9 ?
Sn1 As2 K1 130.9(6) 25_445 9 ?
Sn1 As2 K1 82.0(4) 25_455 9 ?
Sn1 As2 K1 82.0(4) 25_545 9 ?
Ba1 As2 K1 0.0 9 9 ?
Fe3 As2 Ba1 82.159(18) 25_455 9_445 ?
Fe3 As2 Ba1 82.159(18) 1_545 9_445 ?
Fe3 As2 Ba1 143.611(5) 25 9_445 ?
Fe3 As2 Ba1 143.611(5) . 9_445 ?
Sn1 As2 Ba1 130.9(6) 25 9_445 ?
Sn1 As2 Ba1 21.2(6) 25_445 9_445 ?
Sn1 As2 Ba1 82.0(4) 25_455 9_445 ?
Sn1 As2 Ba1 82.0(4) 25_545 9_445 ?
Ba1 As2 Ba1 109.67(4) 9 9_445 ?
K1 As2 Ba1 109.67(4) 9 9_445 ?
Fe3 As2 Ba1 82.159(18) 25_455 9_455 ?
Fe3 As2 Ba1 143.611(5) 1_545 9_455 ?
Fe3 As2 Ba1 143.611(5) 25 9_455 ?
Fe3 As2 Ba1 82.159(18) . 9_455 ?
Sn1 As2 Ba1 82.0(4) 25 9_455 ?
Sn1 As2 Ba1 82.0(4) 25_445 9_455 ?
Sn1 As2 Ba1 21.2(6) 25_455 9_455 ?
Sn1 As2 Ba1 130.9(6) 25_545 9_455 ?
Ba1 As2 Ba1 70.630(18) 9 9_455 ?
K1 As2 Ba1 70.630(18) 9 9_455 ?
Ba1 As2 Ba1 70.630(18) 9_445 9_455 ?
As2 Fe3 As2 109.69(2) 25_455 1_565 ?
As2 Fe3 As2 109.04(5) 25_455 25 ?
As2 Fe3 As2 109.69(2) 1_565 25 ?
As2 Fe3 As2 109.69(2) 25_455 . ?
As2 Fe3 As2 109.03(5) 1_565 . ?
As2 Fe3 As2 109.69(2) 25 . ?
As2 Fe3 Fe3 125.155(11) 25_455 25_565 ?
As2 Fe3 Fe3 54.845(12) 1_565 25_565 ?
As2 Fe3 Fe3 54.845(12) 25 25_565 ?
As2 Fe3 Fe3 125.155(11) . 25_565 ?
As2 Fe3 Fe3 54.845(12) 25_455 25_455 ?
As2 Fe3 Fe3 125.155(11) 1_565 25_455 ?
As2 Fe3 Fe3 125.155(11) 25 25_455 ?
As2 Fe3 Fe3 54.845(11) . 25_455 ?
Fe3 Fe3 Fe3 180.0 25_565 25_455 ?
As2 Fe3 Fe3 54.845(12) 25_455 25_465 ?
As2 Fe3 Fe3 54.845(12) 1_565 25_465 ?
As2 Fe3 Fe3 125.155(11) 25 25_465 ?
As2 Fe3 Fe3 125.155(11) . 25_465 ?
Fe3 Fe3 Fe3 90.0 25_565 25_465 ?
Fe3 Fe3 Fe3 90.0 25_455 25_465 ?
As2 Fe3 Fe3 125.155(11) 25_455 25 ?
As2 Fe3 Fe3 125.155(11) 1_565 25 ?
As2 Fe3 Fe3 54.845(11) 25 25 ?
As2 Fe3 Fe3 54.845(12) . 25 ?
Fe3 Fe3 Fe3 90.0 25_565 25 ?
Fe3 Fe3 Fe3 90.0 25_455 25 ?
Fe3 Fe3 Fe3 180.0 25_465 25 ?
As2 Fe3 Sn1 168.7(4) 25_455 25 ?
As2 Fe3 Sn1 65.0(2) 1_565 25 ?
As2 Fe3 Sn1 82.3(4) 25 25 ?
As2 Fe3 Sn1 64.97(19) . 25 ?
Fe3 Fe3 Sn1 61.0(3) 25_565 25 ?
Fe3 Fe3 Sn1 119.0(3) 25_455 25 ?
Fe3 Fe3 Sn1 119.0(3) 25_465 25 ?
Fe3 Fe3 Sn1 61.0(3) 25 25 ?
As2 Fe3 Sn1 82.3(4) 25_455 25_455 ?
As2 Fe3 Sn1 65.0(2) 1_565 25_455 ?
As2 Fe3 Sn1 168.7(4) 25 25_455 ?
As2 Fe3 Sn1 65.0(2) . 25_455 ?
Fe3 Fe3 Sn1 119.0(3) 25_565 25_455 ?
Fe3 Fe3 Sn1 61.0(3) 25_455 25_455 ?
Fe3 Fe3 Sn1 61.0(3) 25_465 25_455 ?
Fe3 Fe3 Sn1 119.0(3) 25 25_455 ?
Sn1 Fe3 Sn1 86.4(9) 25 25_455 ?
As2 Fe3 Sn1 64.97(19) 25_455 1_565 ?
As2 Fe3 Sn1 82.3(4) 1_565 1_565 ?
As2 Fe3 Sn1 64.97(19) 25 1_565 ?
As2 Fe3 Sn1 168.7(4) . 1_565 ?
Fe3 Fe3 Sn1 61.0(3) 25_565 1_565 ?
Fe3 Fe3 Sn1 119.0(3) 25_455 1_565 ?
Fe3 Fe3 Sn1 61.0(3) 25_465 1_565 ?
Fe3 Fe3 Sn1 119.0(3) 25 1_565 ?
Sn1 Fe3 Sn1 122.1(5) 25 1_565 ?
Sn1 Fe3 Sn1 122.1(5) 25_455 1_565 ?
As2 Fe3 Sn1 65.0(2) 25_455 . ?
As2 Fe3 Sn1 168.7(4) 1_565 . ?
As2 Fe3 Sn1 64.97(19) 25 . ?
As2 Fe3 Sn1 82.3(4) . . ?
Fe3 Fe3 Sn1 119.0(3) 25_565 . ?
Fe3 Fe3 Sn1 61.0(3) 25_455 . ?
Fe3 Fe3 Sn1 119.0(3) 25_465 . ?
Fe3 Fe3 Sn1 61.0(3) 25 . ?
Sn1 Fe3 Sn1 122.1(5) 25 . ?
Sn1 Fe3 Sn1 122.1(5) 25_455 . ?
Sn1 Fe3 Sn1 86.4(9) 1_565 . ?
Ba1 Sn1 Sn1 0.0 . 17 ?
Ba1 Sn1 As2 104.0(6) . 25 ?
Sn1 Sn1 As2 104.0(6) 17 25 ?
Ba1 Sn1 As2 104.0(6) . 25_445 ?
Sn1 Sn1 As2 104.0(6) 17 25_445 ?
As2 Sn1 As2 152.1(12) 25 25_445 ?
Ba1 Sn1 As2 104.0(6) . 25_455 ?
Sn1 Sn1 As2 104.0(6) 17 25_455 ?
As2 Sn1 As2 86.7(3) 25 25_455 ?
As2 Sn1 As2 86.7(3) 25_445 25_455 ?
Ba1 Sn1 As2 104.0(6) . 25_545 ?
Sn1 Sn1 As2 104.0(6) 17 25_545 ?
As2 Sn1 As2 86.7(3) 25 25_545 ?
As2 Sn1 As2 86.7(3) 25_445 25_545 ?
As2 Sn1 As2 152.1(12) 25_455 25_545 ?
Ba1 Sn1 Fe3 136.8(4) . . ?
Sn1 Sn1 Fe3 136.8(4) 17 . ?
As2 Sn1 Fe3 49.8(3) 25 . ?
As2 Sn1 Fe3 107.1(8) 25_445 . ?
As2 Sn1 Fe3 49.8(3) 25_455 . ?
As2 Sn1 Fe3 107.1(8) 25_545 . ?
Ba1 Sn1 Fe3 136.8(4) . 25 ?
Sn1 Sn1 Fe3 136.8(4) 17 25 ?
As2 Sn1 Fe3 49.8(3) 25 25 ?
As2 Sn1 Fe3 107.1(8) 25_445 25 ?
As2 Sn1 Fe3 107.1(8) 25_455 25 ?
As2 Sn1 Fe3 49.8(3) 25_545 25 ?
Fe3 Sn1 Fe3 57.9(5) . 25 ?
Ba1 Sn1 Fe3 136.8(4) . 25_455 ?
Sn1 Sn1 Fe3 136.8(4) 17 25_455 ?
As2 Sn1 Fe3 107.1(8) 25 25_455 ?
As2 Sn1 Fe3 49.8(3) 25_445 25_455 ?
As2 Sn1 Fe3 49.8(3) 25_455 25_455 ?
As2 Sn1 Fe3 107.1(8) 25_545 25_455 ?
Fe3 Sn1 Fe3 57.9(5) . 25_455 ?
Fe3 Sn1 Fe3 86.4(9) 25 25_455 ?
Ba1 Sn1 Fe3 136.8(4) . 1_545 ?
Sn1 Sn1 Fe3 136.8(4) 17 1_545 ?
As2 Sn1 Fe3 107.1(8) 25 1_545 ?
As2 Sn1 Fe3 49.8(3) 25_445 1_545 ?
As2 Sn1 Fe3 107.1(8) 25_455 1_545 ?
As2 Sn1 Fe3 49.8(3) 25_545 1_545 ?
Fe3 Sn1 Fe3 86.4(9) . 1_545 ?
Fe3 Sn1 Fe3 57.9(5) 25 1_545 ?
Fe3 Sn1 Fe3 57.9(5) 25_455 1_545 ?
Ba1 Sn1 K1 72.1(4) . 1_455 ?
Sn1 Sn1 K1 72.1(4) 17 1_455 ?
As2 Sn1 K1 136.65(11) 25 1_455 ?
As2 Sn1 K1 54.61(12) 25_445 1_455 ?
As2 Sn1 K1 54.61(12) 25_455 1_455 ?
As2 Sn1 K1 136.65(11) 25_545 1_455 ?
Fe3 Sn1 K1 102.9(2) . 1_455 ?
Fe3 Sn1 K1 151.1(9) 25 1_455 ?
Fe3 Sn1 K1 64.65(2) 25_455 1_455 ?
Fe3 Sn1 K1 102.9(2) 1_545 1_455 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        29.38
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.284

# Attachment 'Ba68K24Sn7Fe2As2r.cif'

data_data_0m3
_database_code_depnum_ccdc_archive 'CCDC 734673'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Ba0.68 Fe2 K0.24 Sn0.07'
_chemical_formula_weight         372.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   3.946(2)
_cell_length_b                   3.946(2)
_cell_length_c                   13.431(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     209.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    125
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      32.39

_exptl_crystal_description       plate
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             310
_exptl_absorpt_coefficient_mu    29.173
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            609
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         32.39
_reflns_number_total             125
_reflns_number_gt                117
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+1.2844P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0054(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         125
_refine_ls_number_parameters     13
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.0000 0.0167(4) Uani 0.683(8) 16 d SP . .
K1 K 0.0000 0.0000 0.0000 0.0167(4) Uani 0.244(10) 16 d SP . .
As2 As 0.0000 0.0000 0.35435(8) 0.0112(4) Uani 1 8 d S . .
Fe3 Fe 0.0000 0.5000 0.2500 0.0109(4) Uani 1 8 d S . .
Sn1 Sn 0.0000 0.0000 0.0903(16) 0.0167(4) Uani 0.037(2) 8 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0186(5) 0.0186(5) 0.0129(8) 0.000 0.000 0.000
K1 0.0186(5) 0.0186(5) 0.0129(8) 0.000 0.000 0.000
As2 0.0120(4) 0.0120(4) 0.0095(7) 0.000 0.000 0.000
Fe3 0.0102(4) 0.0102(4) 0.0124(8) 0.000 0.000 0.000
Sn1 0.0186(5) 0.0186(5) 0.0129(8) 0.000 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Sn1 1.21(2) 17 ?
Ba1 Sn1 1.21(2) . ?
Ba1 As2 3.4077(17) 25 ?
Ba1 As2 3.4077(17) 9_444 ?
Ba1 As2 3.4077(17) 25_455 ?
Ba1 As2 3.4077(17) 25_545 ?
Ba1 As2 3.4077(17) 9_454 ?
Ba1 As2 3.4077(17) 9_544 ?
Ba1 As2 3.4077(17) 25_445 ?
Ba1 As2 3.4077(17) 9_554 ?
Ba1 Fe3 3.895(2) . ?
Ba1 Fe3 3.895(2) 25 ?
As2 Fe3 2.4202(13) 25_455 ?
As2 Fe3 2.4202(13) 1_545 ?
As2 Fe3 2.4202(13) 25 ?
As2 Fe3 2.4202(13) . ?
As2 Sn1 2.888(6) 25 ?
As2 Sn1 2.888(6) 25_445 ?
As2 Sn1 2.888(6) 25_455 ?
As2 Sn1 2.888(6) 25_545 ?
As2 Ba1 3.4077(17) 9 ?
As2 K1 3.4077(17) 9 ?
As2 K1 3.4077(17) 9_545 ?
As2 Ba1 3.4077(17) 9_455 ?
Fe3 As2 2.4202(13) 25_455 ?
Fe3 As2 2.4202(13) 1_565 ?
Fe3 As2 2.4202(13) 25 ?
Fe3 Fe3 2.7903(17) 25_565 ?
Fe3 Fe3 2.7903(17) 25_455 ?
Fe3 Fe3 2.7903(17) 25_465 ?
Fe3 Fe3 2.7903(17) 25 ?
Fe3 Sn1 2.914(16) . ?
Fe3 Sn1 2.914(16) 25 ?
Fe3 Sn1 2.914(16) 25_455 ?
Fe3 Sn1 2.914(16) 1_565 ?
Sn1 Sn1 2.43(4) 17 ?
Sn1 As2 2.888(6) 25 ?
Sn1 As2 2.888(6) 25_445 ?
Sn1 As2 2.888(6) 25_455 ?
Sn1 As2 2.888(6) 25_545 ?
Sn1 Fe3 2.914(16) 25 ?
Sn1 Fe3 2.914(16) 25_455 ?
Sn1 Fe3 2.914(16) 1_545 ?
Sn1 K1 4.128(7) 1_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn1 Ba1 Sn1 180.0 17 . ?
Sn1 Ba1 As2 125.03(3) 17 25 ?
Sn1 Ba1 As2 54.97(3) . 25 ?
Sn1 Ba1 As2 54.97(3) 17 9_444 ?
Sn1 Ba1 As2 125.03(3) . 9_444 ?
As2 Ba1 As2 180.00(3) 25 9_444 ?
Sn1 Ba1 As2 125.03(3) 17 25_455 ?
Sn1 Ba1 As2 54.97(3) . 25_455 ?
As2 Ba1 As2 70.76(3) 25 25_455 ?
As2 Ba1 As2 109.24(3) 9_444 25_455 ?
Sn1 Ba1 As2 125.03(3) 17 25_545 ?
Sn1 Ba1 As2 54.97(3) . 25_545 ?
As2 Ba1 As2 70.76(3) 25 25_545 ?
As2 Ba1 As2 109.24(3) 9_444 25_545 ?
As2 Ba1 As2 109.93(6) 25_455 25_545 ?
Sn1 Ba1 As2 54.97(3) 17 9_454 ?
Sn1 Ba1 As2 125.03(3) . 9_454 ?
As2 Ba1 As2 109.24(3) 25 9_454 ?
As2 Ba1 As2 70.76(3) 9_444 9_454 ?
As2 Ba1 As2 70.07(6) 25_455 9_454 ?
As2 Ba1 As2 180.00(3) 25_545 9_454 ?
Sn1 Ba1 As2 54.97(3) 17 9_544 ?
Sn1 Ba1 As2 125.03(3) . 9_544 ?
As2 Ba1 As2 109.24(3) 25 9_544 ?
As2 Ba1 As2 70.76(3) 9_444 9_544 ?
As2 Ba1 As2 180.00(3) 25_455 9_544 ?
As2 Ba1 As2 70.07(6) 25_545 9_544 ?
As2 Ba1 As2 109.93(6) 9_454 9_544 ?
Sn1 Ba1 As2 125.03(3) 17 25_445 ?
Sn1 Ba1 As2 54.97(3) . 25_445 ?
As2 Ba1 As2 109.93(6) 25 25_445 ?
As2 Ba1 As2 70.07(6) 9_444 25_445 ?
As2 Ba1 As2 70.76(3) 25_455 25_445 ?
As2 Ba1 As2 70.76(3) 25_545 25_445 ?
As2 Ba1 As2 109.24(3) 9_454 25_445 ?
As2 Ba1 As2 109.24(3) 9_544 25_445 ?
Sn1 Ba1 As2 54.97(3) 17 9_554 ?
Sn1 Ba1 As2 125.03(3) . 9_554 ?
As2 Ba1 As2 70.07(6) 25 9_554 ?
As2 Ba1 As2 109.93(6) 9_444 9_554 ?
As2 Ba1 As2 109.24(3) 25_455 9_554 ?
As2 Ba1 As2 109.24(3) 25_545 9_554 ?
As2 Ba1 As2 70.76(3) 9_454 9_554 ?
As2 Ba1 As2 70.76(3) 9_544 9_554 ?
As2 Ba1 As2 180.00(3) 25_445 9_554 ?
Sn1 Ba1 Fe3 149.56(2) 17 . ?
Sn1 Ba1 Fe3 30.44(2) . . ?
As2 Ba1 Fe3 37.977(17) 25 . ?
As2 Ba1 Fe3 142.023(17) 9_444 . ?
As2 Ba1 Fe3 37.977(17) 25_455 . ?
As2 Ba1 Fe3 78.37(4) 25_545 . ?
As2 Ba1 Fe3 101.63(4) 9_454 . ?
As2 Ba1 Fe3 142.023(17) 9_544 . ?
As2 Ba1 Fe3 78.37(4) 25_445 . ?
As2 Ba1 Fe3 101.63(4) 9_554 . ?
Sn1 Ba1 Fe3 149.56(2) 17 25 ?
Sn1 Ba1 Fe3 30.44(2) . 25 ?
As2 Ba1 Fe3 37.977(17) 25 25 ?
As2 Ba1 Fe3 142.023(17) 9_444 25 ?
As2 Ba1 Fe3 78.37(4) 25_455 25 ?
As2 Ba1 Fe3 37.977(17) 25_545 25 ?
As2 Ba1 Fe3 142.023(17) 9_454 25 ?
As2 Ba1 Fe3 101.63(4) 9_544 25 ?
As2 Ba1 Fe3 78.37(4) 25_445 25 ?
As2 Ba1 Fe3 101.63(4) 9_554 25 ?
Fe3 Ba1 Fe3 41.98(3) . 25 ?
Fe3 As2 Fe3 70.41(3) 25_455 1_545 ?
Fe3 As2 Fe3 109.22(6) 25_455 25 ?
Fe3 As2 Fe3 70.41(3) 1_545 25 ?
Fe3 As2 Fe3 70.41(3) 25_455 . ?
Fe3 As2 Fe3 109.22(6) 1_545 . ?
Fe3 As2 Fe3 70.41(3) 25 . ?
Fe3 As2 Sn1 134.9(2) 25_455 25 ?
Fe3 As2 Sn1 134.9(2) 1_545 25 ?
Fe3 As2 Sn1 65.9(3) 25 25 ?
Fe3 As2 Sn1 65.9(3) . 25 ?
Fe3 As2 Sn1 65.9(3) 25_455 25_445 ?
Fe3 As2 Sn1 65.9(3) 1_545 25_445 ?
Fe3 As2 Sn1 134.9(2) 25 25_445 ?
Fe3 As2 Sn1 134.9(2) . 25_445 ?
Sn1 As2 Sn1 150.2(8) 25 25_445 ?
Fe3 As2 Sn1 65.9(3) 25_455 25_455 ?
Fe3 As2 Sn1 134.9(2) 1_545 25_455 ?
Fe3 As2 Sn1 134.9(2) 25 25_455 ?
Fe3 As2 Sn1 65.9(3) . 25_455 ?
Sn1 As2 Sn1 86.2(2) 25 25_455 ?
Sn1 As2 Sn1 86.2(2) 25_445 25_455 ?
Fe3 As2 Sn1 134.9(2) 25_455 25_545 ?
Fe3 As2 Sn1 65.9(3) 1_545 25_545 ?
Fe3 As2 Sn1 65.9(3) 25 25_545 ?
Fe3 As2 Sn1 134.9(2) . 25_545 ?
Sn1 As2 Sn1 86.2(2) 25 25_545 ?
Sn1 As2 Sn1 86.2(2) 25_445 25_545 ?
Sn1 As2 Sn1 150.2(8) 25_455 25_545 ?
Fe3 As2 Ba1 143.558(11) 25_455 9 ?
Fe3 As2 Ba1 143.558(11) 1_545 9 ?
Fe3 As2 Ba1 81.98(4) 25 9 ?
Fe3 As2 Ba1 81.98(4) . 9 ?
Sn1 As2 Ba1 20.1(4) 25 9 ?
Sn1 As2 Ba1 130.0(4) 25_445 9 ?
Sn1 As2 Ba1 81.5(2) 25_455 9 ?
Sn1 As2 Ba1 81.5(2) 25_545 9 ?
Fe3 As2 K1 143.558(11) 25_455 9 ?
Fe3 As2 K1 143.558(11) 1_545 9 ?
Fe3 As2 K1 81.98(4) 25 9 ?
Fe3 As2 K1 81.98(4) . 9 ?
Sn1 As2 K1 20.1(4) 25 9 ?
Sn1 As2 K1 130.0(4) 25_445 9 ?
Sn1 As2 K1 81.5(2) 25_455 9 ?
Sn1 As2 K1 81.5(2) 25_545 9 ?
Ba1 As2 K1 0.0 9 9 ?
Fe3 As2 K1 143.558(11) 25_455 9_545 ?
Fe3 As2 K1 81.98(4) 1_545 9_545 ?
Fe3 As2 K1 81.98(4) 25 9_545 ?
Fe3 As2 K1 143.558(11) . 9_545 ?
Sn1 As2 K1 81.5(2) 25 9_545 ?
Sn1 As2 K1 81.5(2) 25_445 9_545 ?
Sn1 As2 K1 130.0(4) 25_455 9_545 ?
Sn1 As2 K1 20.1(4) 25_545 9_545 ?
Ba1 As2 K1 70.76(3) 9 9_545 ?
K1 As2 K1 70.76(3) 9 9_545 ?
Fe3 As2 Ba1 81.98(4) 25_455 9_455 ?
Fe3 As2 Ba1 143.558(11) 1_545 9_455 ?
Fe3 As2 Ba1 143.558(11) 25 9_455 ?
Fe3 As2 Ba1 81.98(4) . 9_455 ?
Sn1 As2 Ba1 81.5(2) 25 9_455 ?
Sn1 As2 Ba1 81.5(2) 25_445 9_455 ?
Sn1 As2 Ba1 20.1(4) 25_455 9_455 ?
Sn1 As2 Ba1 130.0(4) 25_545 9_455 ?
Ba1 As2 Ba1 70.76(3) 9 9_455 ?
K1 As2 Ba1 70.76(3) 9 9_455 ?
K1 As2 Ba1 109.93(6) 9_545 9_455 ?
As2 Fe3 As2 109.60(3) . 25_455 ?
As2 Fe3 As2 109.22(6) . 1_565 ?
As2 Fe3 As2 109.60(3) 25_455 1_565 ?
As2 Fe3 As2 109.60(3) . 25 ?
As2 Fe3 As2 109.22(6) 25_455 25 ?
As2 Fe3 As2 109.60(3) 1_565 25 ?
As2 Fe3 Fe3 125.203(16) . 25_565 ?
As2 Fe3 Fe3 125.202(16) 25_455 25_565 ?
As2 Fe3 Fe3 54.798(16) 1_565 25_565 ?
As2 Fe3 Fe3 54.798(16) 25 25_565 ?
As2 Fe3 Fe3 54.797(16) . 25_455 ?
As2 Fe3 Fe3 54.798(16) 25_455 25_455 ?
As2 Fe3 Fe3 125.202(16) 1_565 25_455 ?
As2 Fe3 Fe3 125.202(16) 25 25_455 ?
Fe3 Fe3 Fe3 180.0 25_565 25_455 ?
As2 Fe3 Fe3 125.203(16) . 25_465 ?
As2 Fe3 Fe3 54.798(16) 25_455 25_465 ?
As2 Fe3 Fe3 54.798(16) 1_565 25_465 ?
As2 Fe3 Fe3 125.202(16) 25 25_465 ?
Fe3 Fe3 Fe3 90.0 25_565 25_465 ?
Fe3 Fe3 Fe3 90.0 25_455 25_465 ?
As2 Fe3 Fe3 54.797(16) . 25 ?
As2 Fe3 Fe3 125.202(16) 25_455 25 ?
As2 Fe3 Fe3 125.202(16) 1_565 25 ?
As2 Fe3 Fe3 54.798(16) 25 25 ?
Fe3 Fe3 Fe3 90.0 25_565 25 ?
Fe3 Fe3 Fe3 90.0 25_455 25 ?
Fe3 Fe3 Fe3 180.0 25_465 25 ?
As2 Fe3 Sn1 82.8(3) . . ?
As2 Fe3 Sn1 64.77(13) 25_455 . ?
As2 Fe3 Sn1 168.0(3) 1_565 . ?
As2 Fe3 Sn1 64.77(13) 25 . ?
Fe3 Fe3 Sn1 118.60(17) 25_565 . ?
Fe3 Fe3 Sn1 61.40(17) 25_455 . ?
Fe3 Fe3 Sn1 118.60(17) 25_465 . ?
Fe3 Fe3 Sn1 61.40(17) 25 . ?
As2 Fe3 Sn1 64.77(13) . 25 ?
As2 Fe3 Sn1 168.0(3) 25_455 25 ?
As2 Fe3 Sn1 64.77(13) 1_565 25 ?
As2 Fe3 Sn1 82.8(3) 25 25 ?
Fe3 Fe3 Sn1 61.40(17) 25_565 25 ?
Fe3 Fe3 Sn1 118.60(17) 25_455 25 ?
Fe3 Fe3 Sn1 118.60(17) 25_465 25 ?
Fe3 Fe3 Sn1 61.40(17) 25 25 ?
Sn1 Fe3 Sn1 122.8(3) . 25 ?
As2 Fe3 Sn1 64.77(13) . 25_455 ?
As2 Fe3 Sn1 82.8(3) 25_455 25_455 ?
As2 Fe3 Sn1 64.77(13) 1_565 25_455 ?
As2 Fe3 Sn1 168.0(3) 25 25_455 ?
Fe3 Fe3 Sn1 118.60(17) 25_565 25_455 ?
Fe3 Fe3 Sn1 61.40(17) 25_455 25_455 ?
Fe3 Fe3 Sn1 61.40(17) 25_465 25_455 ?
Fe3 Fe3 Sn1 118.60(17) 25 25_455 ?
Sn1 Fe3 Sn1 122.8(3) . 25_455 ?
Sn1 Fe3 Sn1 85.2(6) 25 25_455 ?
As2 Fe3 Sn1 168.0(3) . 1_565 ?
As2 Fe3 Sn1 64.77(13) 25_455 1_565 ?
As2 Fe3 Sn1 82.8(3) 1_565 1_565 ?
As2 Fe3 Sn1 64.77(13) 25 1_565 ?
Fe3 Fe3 Sn1 61.40(17) 25_565 1_565 ?
Fe3 Fe3 Sn1 118.60(17) 25_455 1_565 ?
Fe3 Fe3 Sn1 61.40(17) 25_465 1_565 ?
Fe3 Fe3 Sn1 118.60(17) 25 1_565 ?
Sn1 Fe3 Sn1 85.2(6) . 1_565 ?
Sn1 Fe3 Sn1 122.8(3) 25 1_565 ?
Sn1 Fe3 Sn1 122.8(3) 25_455 1_565 ?
Ba1 Sn1 Sn1 0.0 . 17 ?
Ba1 Sn1 As2 104.9(4) . 25 ?
Sn1 Sn1 As2 104.9(4) 17 25 ?
Ba1 Sn1 As2 104.9(4) . 25_445 ?
Sn1 Sn1 As2 104.9(4) 17 25_445 ?
As2 Sn1 As2 150.2(8) 25 25_445 ?
Ba1 Sn1 As2 104.9(4) . 25_455 ?
Sn1 Sn1 As2 104.9(4) 17 25_455 ?
As2 Sn1 As2 86.2(2) 25 25_455 ?
As2 Sn1 As2 86.2(2) 25_445 25_455 ?
Ba1 Sn1 As2 104.9(4) . 25_545 ?
Sn1 Sn1 As2 104.9(4) 17 25_545 ?
As2 Sn1 As2 86.2(2) 25 25_545 ?
As2 Sn1 As2 86.2(2) 25_445 25_545 ?
As2 Sn1 As2 150.2(8) 25_455 25_545 ?
Ba1 Sn1 Fe3 137.4(3) . . ?
Sn1 Sn1 Fe3 137.4(3) 17 . ?
As2 Sn1 Fe3 49.3(2) 25 . ?
As2 Sn1 Fe3 105.9(6) 25_445 . ?
As2 Sn1 Fe3 49.3(2) 25_455 . ?
As2 Sn1 Fe3 105.9(6) 25_545 . ?
Ba1 Sn1 Fe3 137.4(3) . 25 ?
Sn1 Sn1 Fe3 137.4(3) 17 25 ?
As2 Sn1 Fe3 49.3(2) 25 25 ?
As2 Sn1 Fe3 105.9(6) 25_445 25 ?
As2 Sn1 Fe3 105.9(6) 25_455 25 ?
As2 Sn1 Fe3 49.3(2) 25_545 25 ?
Fe3 Sn1 Fe3 57.2(3) . 25 ?
Ba1 Sn1 Fe3 137.4(3) . 25_455 ?
Sn1 Sn1 Fe3 137.4(3) 17 25_455 ?
As2 Sn1 Fe3 105.9(6) 25 25_455 ?
As2 Sn1 Fe3 49.3(2) 25_445 25_455 ?
As2 Sn1 Fe3 49.3(2) 25_455 25_455 ?
As2 Sn1 Fe3 105.9(6) 25_545 25_455 ?
Fe3 Sn1 Fe3 57.2(3) . 25_455 ?
Fe3 Sn1 Fe3 85.2(6) 25 25_455 ?
Ba1 Sn1 Fe3 137.4(3) . 1_545 ?
Sn1 Sn1 Fe3 137.4(3) 17 1_545 ?
As2 Sn1 Fe3 105.9(6) 25 1_545 ?
As2 Sn1 Fe3 49.3(2) 25_445 1_545 ?
As2 Sn1 Fe3 105.9(6) 25_455 1_545 ?
As2 Sn1 Fe3 49.3(2) 25_545 1_545 ?
Fe3 Sn1 Fe3 85.2(6) . 1_545 ?
Fe3 Sn1 Fe3 57.2(3) 25 1_545 ?
Fe3 Sn1 Fe3 57.2(3) 25_455 1_545 ?
Ba1 Sn1 K1 72.9(3) . 1_455 ?
Sn1 Sn1 K1 72.9(3) 17 1_455 ?
As2 Sn1 K1 136.78(5) 25 1_455 ?
As2 Sn1 K1 54.72(8) 25_445 1_455 ?
As2 Sn1 K1 54.72(8) 25_455 1_455 ?
As2 Sn1 K1 136.78(5) 25_545 1_455 ?
Fe3 Sn1 K1 102.49(15) . 1_455 ?
Fe3 Sn1 K1 149.7(6) 25 1_455 ?
Fe3 Sn1 K1 64.48(4) 25_455 1_455 ?
Fe3 Sn1 K1 102.49(15) 1_545 1_455 ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        32.39
_diffrn_measured_fraction_theta_full 0.887
_refine_diff_density_max         2.118
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.235

# Attachment 'Ba78K13Sn10Fe2As2r.cif'

data_data_0m4
_database_code_depnum_ccdc_archive 'CCDC 734674'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Ba0.78 Fe2 K0.12 Sn0.10'
_chemical_formula_weight         384.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   3.922(2)
_cell_length_b                   3.922(2)
_cell_length_c                   13.285(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     204.38(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    87
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.39

_exptl_crystal_description       plate
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             325
_exptl_absorpt_coefficient_mu    29.490
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            439
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.39
_reflns_number_total             87
_reflns_number_gt                78
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.9011P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0039(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         87
_refine_ls_number_parameters     13
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.0000 0.0190(7) Uani 0.777(10) 16 d SP . .
K1 K 0.0000 0.0000 0.0000 0.0190(7) Uani 0.126(13) 16 d SP . .
As2 As 0.0000 0.0000 0.35461(12) 0.0119(6) Uani 1 8 d S . .
Fe3 Fe 0.0000 0.5000 0.2500 0.0112(6) Uani 1 8 d S . .
Sn1 Sn 0.0000 0.0000 0.0961(19) 0.0190(7) Uani 0.048(3) 8 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0195(8) 0.0195(8) 0.0179(12) 0.000 0.000 0.000
K1 0.0195(8) 0.0195(8) 0.0179(12) 0.000 0.000 0.000
As2 0.0123(6) 0.0123(6) 0.0113(10) 0.000 0.000 0.000
Fe3 0.0098(7) 0.0098(7) 0.0141(13) 0.000 0.000 0.000
Sn1 0.0195(8) 0.0195(8) 0.0179(12) 0.000 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Sn1 1.28(2) 17 ?
Ba1 Sn1 1.28(2) . ?
Ba1 As2 3.3798(16) 25 ?
Ba1 As2 3.3798(16) 9_444 ?
Ba1 As2 3.3798(16) 25_445 ?
Ba1 As2 3.3798(16) 9_554 ?
Ba1 As2 3.3798(16) 25_455 ?
Ba1 As2 3.3798(16) 25_545 ?
Ba1 As2 3.3798(16) 9_454 ?
Ba1 As2 3.3798(16) 9_544 ?
Ba1 Fe3 3.8570(16) . ?
Ba1 Fe3 3.8570(16) 25 ?
As2 Fe3 2.4037(13) 25_455 ?
As2 Fe3 2.4037(13) 1_545 ?
As2 Fe3 2.4037(13) 25 ?
As2 Fe3 2.4037(13) . ?
As2 Sn1 2.850(6) 25 ?
As2 Sn1 2.850(6) 25_445 ?
As2 Sn1 2.850(6) 25_455 ?
As2 Sn1 2.850(6) 25_545 ?
As2 Ba1 3.3798(16) 9 ?
As2 K1 3.3798(16) 9 ?
As2 Ba1 3.3798(16) 9_445 ?
As2 K1 3.3798(16) 9_445 ?
Fe3 As2 2.4037(13) 25_455 ?
Fe3 As2 2.4037(13) 1_565 ?
Fe3 As2 2.4037(13) 25 ?
Fe3 Fe3 2.7735(15) 25_565 ?
Fe3 Fe3 2.7735(15) 25_455 ?
Fe3 Fe3 2.7735(15) 25_465 ?
Fe3 Fe3 2.7735(15) 25 ?
Fe3 Sn1 2.833(18) . ?
Fe3 Sn1 2.833(18) 25 ?
Fe3 Sn1 2.833(18) 25_455 ?
Fe3 Sn1 2.833(18) 1_565 ?
Sn1 Sn1 2.55(5) 17 ?
Sn1 Fe3 2.833(18) 25 ?
Sn1 Fe3 2.833(18) 25_455 ?
Sn1 Fe3 2.833(18) 1_545 ?
Sn1 As2 2.850(6) 25 ?
Sn1 As2 2.850(6) 25_445 ?
Sn1 As2 2.850(6) 25_545 ?
Sn1 As2 2.850(6) 25_455 ?
Sn1 K1 4.125(8) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn1 Ba1 Sn1 180.0 17 . ?
Sn1 Ba1 As2 124.85(3) 17 25 ?
Sn1 Ba1 As2 55.15(3) . 25 ?
Sn1 Ba1 As2 55.15(3) 17 9_444 ?
Sn1 Ba1 As2 124.85(3) . 9_444 ?
As2 Ba1 As2 180.00(4) 25 9_444 ?
Sn1 Ba1 As2 124.85(3) 17 25_445 ?
Sn1 Ba1 As2 55.15(3) . 25_445 ?
As2 Ba1 As2 110.29(6) 25 25_445 ?
As2 Ba1 As2 69.71(6) 9_444 25_445 ?
Sn1 Ba1 As2 55.15(3) 17 9_554 ?
Sn1 Ba1 As2 124.85(3) . 9_554 ?
As2 Ba1 As2 69.71(6) 25 9_554 ?
As2 Ba1 As2 110.29(6) 9_444 9_554 ?
As2 Ba1 As2 180.00(4) 25_445 9_554 ?
Sn1 Ba1 As2 124.85(3) 17 25_455 ?
Sn1 Ba1 As2 55.15(3) . 25_455 ?
As2 Ba1 As2 70.94(3) 25 25_455 ?
As2 Ba1 As2 109.06(3) 9_444 25_455 ?
As2 Ba1 As2 70.94(3) 25_445 25_455 ?
As2 Ba1 As2 109.06(3) 9_554 25_455 ?
Sn1 Ba1 As2 124.85(3) 17 25_545 ?
Sn1 Ba1 As2 55.15(3) . 25_545 ?
As2 Ba1 As2 70.94(3) 25 25_545 ?
As2 Ba1 As2 109.06(3) 9_444 25_545 ?
As2 Ba1 As2 70.94(3) 25_445 25_545 ?
As2 Ba1 As2 109.06(3) 9_554 25_545 ?
As2 Ba1 As2 110.29(6) 25_455 25_545 ?
Sn1 Ba1 As2 55.15(3) 17 9_454 ?
Sn1 Ba1 As2 124.85(3) . 9_454 ?
As2 Ba1 As2 109.06(3) 25 9_454 ?
As2 Ba1 As2 70.94(3) 9_444 9_454 ?
As2 Ba1 As2 109.06(3) 25_445 9_454 ?
As2 Ba1 As2 70.94(3) 9_554 9_454 ?
As2 Ba1 As2 69.71(6) 25_455 9_454 ?
As2 Ba1 As2 180.00(4) 25_545 9_454 ?
Sn1 Ba1 As2 55.15(3) 17 9_544 ?
Sn1 Ba1 As2 124.85(3) . 9_544 ?
As2 Ba1 As2 109.06(3) 25 9_544 ?
As2 Ba1 As2 70.94(3) 9_444 9_544 ?
As2 Ba1 As2 109.06(3) 25_445 9_544 ?
As2 Ba1 As2 70.94(3) 9_554 9_544 ?
As2 Ba1 As2 180.00(4) 25_455 9_544 ?
As2 Ba1 As2 69.71(6) 25_545 9_544 ?
As2 Ba1 As2 110.29(6) 9_454 9_544 ?
Sn1 Ba1 Fe3 149.439(19) 17 . ?
Sn1 Ba1 Fe3 30.561(19) . . ?
As2 Ba1 Fe3 38.08(2) 25 . ?
As2 Ba1 Fe3 141.92(2) 9_444 . ?
As2 Ba1 Fe3 78.64(4) 25_445 . ?
As2 Ba1 Fe3 101.36(4) 9_554 . ?
As2 Ba1 Fe3 38.08(2) 25_455 . ?
As2 Ba1 Fe3 78.64(4) 25_545 . ?
As2 Ba1 Fe3 101.36(4) 9_454 . ?
As2 Ba1 Fe3 141.92(2) 9_544 . ?
Sn1 Ba1 Fe3 149.439(19) 17 25 ?
Sn1 Ba1 Fe3 30.561(19) . 25 ?
As2 Ba1 Fe3 38.08(2) 25 25 ?
As2 Ba1 Fe3 141.92(2) 9_444 25 ?
As2 Ba1 Fe3 78.64(4) 25_445 25 ?
As2 Ba1 Fe3 101.36(4) 9_554 25 ?
As2 Ba1 Fe3 78.64(4) 25_455 25 ?
As2 Ba1 Fe3 38.08(2) 25_545 25 ?
As2 Ba1 Fe3 141.92(2) 9_454 25 ?
As2 Ba1 Fe3 101.36(4) 9_544 25 ?
Fe3 Ba1 Fe3 42.14(3) . 25 ?
Fe3 As2 Fe3 70.47(4) 25_455 1_545 ?
Fe3 As2 Fe3 109.35(7) 25_455 25 ?
Fe3 As2 Fe3 70.47(4) 1_545 25 ?
Fe3 As2 Fe3 70.47(4) 25_455 . ?
Fe3 As2 Fe3 109.35(7) 1_545 . ?
Fe3 As2 Fe3 70.47(4) 25 . ?
Fe3 As2 Sn1 134.0(3) 25_455 25 ?
Fe3 As2 Sn1 134.0(3) 1_545 25 ?
Fe3 As2 Sn1 64.6(4) 25 25 ?
Fe3 As2 Sn1 64.6(4) . 25 ?
Fe3 As2 Sn1 64.6(4) 25_455 25_445 ?
Fe3 As2 Sn1 64.6(4) 1_545 25_445 ?
Fe3 As2 Sn1 134.0(3) 25 25_445 ?
Fe3 As2 Sn1 134.0(3) . 25_445 ?
Sn1 As2 Sn1 153.4(10) 25 25_445 ?
Fe3 As2 Sn1 64.6(4) 25_455 25_455 ?
Fe3 As2 Sn1 134.0(3) 1_545 25_455 ?
Fe3 As2 Sn1 134.0(3) 25 25_455 ?
Fe3 As2 Sn1 64.6(4) . 25_455 ?
Sn1 As2 Sn1 87.0(2) 25 25_455 ?
Sn1 As2 Sn1 87.0(2) 25_445 25_455 ?
Fe3 As2 Sn1 134.0(3) 25_455 25_545 ?
Fe3 As2 Sn1 64.6(4) 1_545 25_545 ?
Fe3 As2 Sn1 64.6(4) 25 25_545 ?
Fe3 As2 Sn1 134.0(3) . 25_545 ?
Sn1 As2 Sn1 87.0(2) 25 25_545 ?
Sn1 As2 Sn1 87.0(2) 25_445 25_545 ?
Sn1 As2 Sn1 153.4(10) 25_455 25_545 ?
Fe3 As2 Ba1 143.501(9) 25_455 9 ?
Fe3 As2 Ba1 143.501(9) 1_545 9 ?
Fe3 As2 Ba1 81.78(3) 25 9 ?
Fe3 As2 Ba1 81.78(3) . 9 ?
Sn1 As2 Ba1 21.6(5) 25 9 ?
Sn1 As2 Ba1 131.9(5) 25_445 9 ?
Sn1 As2 Ba1 82.5(3) 25_455 9 ?
Sn1 As2 Ba1 82.5(3) 25_545 9 ?
Fe3 As2 K1 143.501(9) 25_455 9 ?
Fe3 As2 K1 143.501(9) 1_545 9 ?
Fe3 As2 K1 81.78(3) 25 9 ?
Fe3 As2 K1 81.78(3) . 9 ?
Sn1 As2 K1 21.6(5) 25 9 ?
Sn1 As2 K1 131.9(5) 25_445 9 ?
Sn1 As2 K1 82.5(3) 25_455 9 ?
Sn1 As2 K1 82.5(3) 25_545 9 ?
Ba1 As2 K1 0.0 9 9 ?
Fe3 As2 Ba1 81.78(3) 25_455 9_445 ?
Fe3 As2 Ba1 81.78(3) 1_545 9_445 ?
Fe3 As2 Ba1 143.501(10) 25 9_445 ?
Fe3 As2 Ba1 143.501(10) . 9_445 ?
Sn1 As2 Ba1 131.9(5) 25 9_445 ?
Sn1 As2 Ba1 21.6(5) 25_445 9_445 ?
Sn1 As2 Ba1 82.5(3) 25_455 9_445 ?
Sn1 As2 Ba1 82.5(3) 25_545 9_445 ?
Ba1 As2 Ba1 110.29(6) 9 9_445 ?
K1 As2 Ba1 110.29(6) 9 9_445 ?
Fe3 As2 K1 81.78(3) 25_455 9_445 ?
Fe3 As2 K1 81.78(3) 1_545 9_445 ?
Fe3 As2 K1 143.501(10) 25 9_445 ?
Fe3 As2 K1 143.501(10) . 9_445 ?
Sn1 As2 K1 131.9(5) 25 9_445 ?
Sn1 As2 K1 21.6(5) 25_445 9_445 ?
Sn1 As2 K1 82.5(3) 25_455 9_445 ?
Sn1 As2 K1 82.5(3) 25_545 9_445 ?
Ba1 As2 K1 110.29(6) 9 9_445 ?
K1 As2 K1 110.29(6) 9 9_445 ?
Ba1 As2 K1 0.0 9_445 9_445 ?
As2 Fe3 As2 109.53(4) . 25_455 ?
As2 Fe3 As2 109.35(7) . 1_565 ?
As2 Fe3 As2 109.53(4) 25_455 1_565 ?
As2 Fe3 As2 109.53(4) . 25 ?
As2 Fe3 As2 109.35(7) 25_455 25 ?
As2 Fe3 As2 109.53(4) 1_565 25 ?
As2 Fe3 Fe3 125.235(19) . 25_565 ?
As2 Fe3 Fe3 125.235(19) 25_455 25_565 ?
As2 Fe3 Fe3 54.765(19) 1_565 25_565 ?
As2 Fe3 Fe3 54.765(19) 25 25_565 ?
As2 Fe3 Fe3 54.765(19) . 25_455 ?
As2 Fe3 Fe3 54.765(19) 25_455 25_455 ?
As2 Fe3 Fe3 125.235(19) 1_565 25_455 ?
As2 Fe3 Fe3 125.235(19) 25 25_455 ?
Fe3 Fe3 Fe3 180.0 25_565 25_455 ?
As2 Fe3 Fe3 125.235(19) . 25_465 ?
As2 Fe3 Fe3 54.765(19) 25_455 25_465 ?
As2 Fe3 Fe3 54.765(19) 1_565 25_465 ?
As2 Fe3 Fe3 125.235(19) 25 25_465 ?
Fe3 Fe3 Fe3 90.0 25_565 25_465 ?
Fe3 Fe3 Fe3 90.0 25_455 25_465 ?
As2 Fe3 Fe3 54.765(19) . 25 ?
As2 Fe3 Fe3 125.235(19) 25_455 25 ?
As2 Fe3 Fe3 125.235(19) 1_565 25 ?
As2 Fe3 Fe3 54.765(19) 25 25 ?
Fe3 Fe3 Fe3 90.0 25_565 25 ?
Fe3 Fe3 Fe3 90.0 25_455 25 ?
Fe3 Fe3 Fe3 180.0 25_465 25 ?
As2 Fe3 Sn1 81.5(4) . . ?
As2 Fe3 Sn1 65.34(16) 25_455 . ?
As2 Fe3 Sn1 169.1(4) 1_565 . ?
As2 Fe3 Sn1 65.34(16) 25 . ?
Fe3 Fe3 Sn1 119.3(2) 25_565 . ?
Fe3 Fe3 Sn1 60.7(2) 25_455 . ?
Fe3 Fe3 Sn1 119.3(2) 25_465 . ?
Fe3 Fe3 Sn1 60.7(2) 25 . ?
As2 Fe3 Sn1 65.34(16) . 25 ?
As2 Fe3 Sn1 169.1(4) 25_455 25 ?
As2 Fe3 Sn1 65.34(16) 1_565 25 ?
As2 Fe3 Sn1 81.5(4) 25 25 ?
Fe3 Fe3 Sn1 60.7(2) 25_565 25 ?
Fe3 Fe3 Sn1 119.3(2) 25_455 25 ?
Fe3 Fe3 Sn1 119.3(2) 25_465 25 ?
Fe3 Fe3 Sn1 60.7(2) 25 25 ?
Sn1 Fe3 Sn1 121.4(4) . 25 ?
As2 Fe3 Sn1 65.34(16) . 25_455 ?
As2 Fe3 Sn1 81.5(4) 25_455 25_455 ?
As2 Fe3 Sn1 65.34(16) 1_565 25_455 ?
As2 Fe3 Sn1 169.1(4) 25 25_455 ?
Fe3 Fe3 Sn1 119.3(2) 25_565 25_455 ?
Fe3 Fe3 Sn1 60.7(2) 25_455 25_455 ?
Fe3 Fe3 Sn1 60.7(2) 25_465 25_455 ?
Fe3 Fe3 Sn1 119.3(2) 25 25_455 ?
Sn1 Fe3 Sn1 121.4(4) . 25_455 ?
Sn1 Fe3 Sn1 87.6(7) 25 25_455 ?
As2 Fe3 Sn1 169.1(4) . 1_565 ?
As2 Fe3 Sn1 65.34(16) 25_455 1_565 ?
As2 Fe3 Sn1 81.5(4) 1_565 1_565 ?
As2 Fe3 Sn1 65.34(16) 25 1_565 ?
Fe3 Fe3 Sn1 60.7(2) 25_565 1_565 ?
Fe3 Fe3 Sn1 119.3(2) 25_455 1_565 ?
Fe3 Fe3 Sn1 60.7(2) 25_465 1_565 ?
Fe3 Fe3 Sn1 119.3(2) 25 1_565 ?
Sn1 Fe3 Sn1 87.6(7) . 1_565 ?
Sn1 Fe3 Sn1 121.4(4) 25 1_565 ?
Sn1 Fe3 Sn1 121.4(4) 25_455 1_565 ?
Ba1 Sn1 Sn1 0.0 . 17 ?
Ba1 Sn1 Fe3 136.2(4) . . ?
Sn1 Sn1 Fe3 136.2(4) 17 . ?
Ba1 Sn1 Fe3 136.2(4) . 25 ?
Sn1 Sn1 Fe3 136.2(4) 17 25 ?
Fe3 Sn1 Fe3 58.6(4) . 25 ?
Ba1 Sn1 Fe3 136.2(4) . 25_455 ?
Sn1 Sn1 Fe3 136.2(4) 17 25_455 ?
Fe3 Sn1 Fe3 58.6(4) . 25_455 ?
Fe3 Sn1 Fe3 87.6(7) 25 25_455 ?
Ba1 Sn1 Fe3 136.2(4) . 1_545 ?
Sn1 Sn1 Fe3 136.2(4) 17 1_545 ?
Fe3 Sn1 Fe3 87.6(7) . 1_545 ?
Fe3 Sn1 Fe3 58.6(4) 25 1_545 ?
Fe3 Sn1 Fe3 58.6(4) 25_455 1_545 ?
Ba1 Sn1 As2 103.3(5) . 25 ?
Sn1 Sn1 As2 103.3(5) 17 25 ?
Fe3 Sn1 As2 50.0(2) . 25 ?
Fe3 Sn1 As2 50.0(2) 25 25 ?
Fe3 Sn1 As2 108.1(7) 25_455 25 ?
Fe3 Sn1 As2 108.1(7) 1_545 25 ?
Ba1 Sn1 As2 103.3(5) . 25_445 ?
Sn1 Sn1 As2 103.3(5) 17 25_445 ?
Fe3 Sn1 As2 108.1(7) . 25_445 ?
Fe3 Sn1 As2 108.1(7) 25 25_445 ?
Fe3 Sn1 As2 50.0(2) 25_455 25_445 ?
Fe3 Sn1 As2 50.0(2) 1_545 25_445 ?
As2 Sn1 As2 153.4(10) 25 25_445 ?
Ba1 Sn1 As2 103.3(5) . 25_545 ?
Sn1 Sn1 As2 103.3(5) 17 25_545 ?
Fe3 Sn1 As2 108.1(7) . 25_545 ?
Fe3 Sn1 As2 50.0(2) 25 25_545 ?
Fe3 Sn1 As2 108.1(7) 25_455 25_545 ?
Fe3 Sn1 As2 50.0(2) 1_545 25_545 ?
As2 Sn1 As2 87.0(2) 25 25_545 ?
As2 Sn1 As2 87.0(2) 25_445 25_545 ?
Ba1 Sn1 As2 103.3(5) . 25_455 ?
Sn1 Sn1 As2 103.3(5) 17 25_455 ?
Fe3 Sn1 As2 50.0(2) . 25_455 ?
Fe3 Sn1 As2 108.1(7) 25 25_455 ?
Fe3 Sn1 As2 50.0(2) 25_455 25_455 ?
Fe3 Sn1 As2 108.1(7) 1_545 25_455 ?
As2 Sn1 As2 87.0(2) 25 25_455 ?
As2 Sn1 As2 87.0(2) 25_445 25_455 ?
As2 Sn1 As2 153.4(10) 25_545 25_455 ?
Ba1 Sn1 K1 72.0(3) . 1_545 ?
Sn1 Sn1 K1 72.0(3) 17 1_545 ?
Fe3 Sn1 K1 151.8(7) . 1_545 ?
Fe3 Sn1 K1 102.91(16) 25 1_545 ?
Fe3 Sn1 K1 102.91(16) 25_455 1_545 ?
Fe3 Sn1 K1 64.22(4) 1_545 1_545 ?
As2 Sn1 K1 136.51(10) 25 1_545 ?
As2 Sn1 K1 54.32(10) 25_445 1_545 ?
As2 Sn1 K1 54.32(10) 25_545 1_545 ?
As2 Sn1 K1 136.51(10) 25_455 1_545 ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        27.39
_diffrn_measured_fraction_theta_full 0.926
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.244

# Attachment 'Ba89Sn11Fe2As21r.cif'

data_data_0m5
_database_code_depnum_ccdc_archive 'CCDC 734675'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Ba0.90 Fe2 Sn0.10'
_chemical_formula_weight         397.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   3.9297(8)
_cell_length_b                   3.9297(8)
_cell_length_c                   13.158(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     203.20(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    137
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      32.75

_exptl_crystal_description       plate
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             347
_exptl_absorpt_coefficient_mu    32.201
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1298
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         32.75
_reflns_number_total             137
_reflns_number_gt                130
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+3.0655P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         137
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.012

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.0000 0.0145(4) Uani 0.899(4) 16 d SP . .
Sn1 Sn 0.0000 0.0000 0.0872(11) 0.0145(4) Uani 0.051(2) 8 d SP . .
As2 As 0.0000 0.0000 0.35474(8) 0.0109(4) Uani 1 8 d S . .
Fe3 Fe 0.0000 0.5000 0.2500 0.0107(4) Uani 1 8 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0161(4) 0.0161(4) 0.0113(5) 0.000 0.000 0.000
Sn1 0.0161(4) 0.0161(4) 0.0113(5) 0.000 0.000 0.000
As2 0.0112(4) 0.0112(4) 0.0102(5) 0.000 0.000 0.000
Fe3 0.0094(5) 0.0094(5) 0.0133(6) 0.000 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Sn1 1.148(15) . ?
Ba1 Sn1 1.148(15) 17 ?
Ba1 As2 3.3726(8) 25 ?
Ba1 As2 3.3726(8) 9_444 ?
Ba1 As2 3.3726(8) 25_455 ?
Ba1 As2 3.3726(8) 25_545 ?
Ba1 As2 3.3726(8) 25_445 ?
Ba1 As2 3.3726(8) 9_554 ?
Ba1 As2 3.3726(8) 9_454 ?
Ba1 As2 3.3726(8) 9_544 ?
Ba1 Fe3 3.8317(6) 25 ?
Ba1 Fe3 3.8317(6) 17 ?
Sn1 Sn1 2.30(3) 17 ?
Sn1 As2 2.882(4) 25 ?
Sn1 As2 2.882(4) 25_445 ?
Sn1 As2 2.882(4) 25_455 ?
Sn1 As2 2.882(4) 25_545 ?
Sn1 Fe3 2.907(11) 25 ?
Sn1 Fe3 2.907(11) . ?
Sn1 Fe3 2.907(11) 1_545 ?
Sn1 Fe3 2.907(11) 25_455 ?
As2 Fe3 2.4000(7) 25_455 ?
As2 Fe3 2.4000(7) 1_545 ?
As2 Fe3 2.4000(7) 25 ?
As2 Fe3 2.4000(7) . ?
As2 Sn1 2.882(4) 25 ?
As2 Sn1 2.882(4) 25_445 ?
As2 Sn1 2.882(4) 25_455 ?
As2 Sn1 2.882(4) 25_545 ?
As2 Ba1 3.3726(8) 9 ?
As2 Ba1 3.3726(8) 9_545 ?
As2 Ba1 3.3726(8) 9_445 ?
As2 Ba1 3.3726(8) 9_455 ?
Fe3 As2 2.4001(7) 25_455 ?
Fe3 As2 2.4001(7) 1_565 ?
Fe3 As2 2.4001(7) 25 ?
Fe3 Fe3 2.7787(6) 25_565 ?
Fe3 Fe3 2.7787(6) 25_455 ?
Fe3 Fe3 2.7787(6) 25_465 ?
Fe3 Fe3 2.7787(6) 25 ?
Fe3 Sn1 2.907(11) 25 ?
Fe3 Sn1 2.907(11) 1_565 ?
Fe3 Sn1 2.907(11) 25_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn1 Ba1 Sn1 180.0 . 17 ?
Sn1 Ba1 As2 55.478(17) . 25 ?
Sn1 Ba1 As2 124.522(17) 17 25 ?
Sn1 Ba1 As2 124.522(17) . 9_444 ?
Sn1 Ba1 As2 55.478(17) 17 9_444 ?
As2 Ba1 As2 180.00(3) 25 9_444 ?
Sn1 Ba1 As2 55.478(17) . 25_455 ?
Sn1 Ba1 As2 124.522(17) 17 25_455 ?
As2 Ba1 As2 71.266(17) 25 25_455 ?
As2 Ba1 As2 108.734(17) 9_444 25_455 ?
Sn1 Ba1 As2 55.478(17) . 25_545 ?
Sn1 Ba1 As2 124.522(17) 17 25_545 ?
As2 Ba1 As2 71.266(17) 25 25_545 ?
As2 Ba1 As2 108.734(17) 9_444 25_545 ?
As2 Ba1 As2 110.96(3) 25_455 25_545 ?
Sn1 Ba1 As2 55.478(17) . 25_445 ?
Sn1 Ba1 As2 124.522(17) 17 25_445 ?
As2 Ba1 As2 110.96(3) 25 25_445 ?
As2 Ba1 As2 69.04(3) 9_444 25_445 ?
As2 Ba1 As2 71.266(17) 25_455 25_445 ?
As2 Ba1 As2 71.266(17) 25_545 25_445 ?
Sn1 Ba1 As2 124.522(17) . 9_554 ?
Sn1 Ba1 As2 55.478(17) 17 9_554 ?
As2 Ba1 As2 69.04(3) 25 9_554 ?
As2 Ba1 As2 110.96(3) 9_444 9_554 ?
As2 Ba1 As2 108.734(17) 25_455 9_554 ?
As2 Ba1 As2 108.734(17) 25_545 9_554 ?
As2 Ba1 As2 180.00(3) 25_445 9_554 ?
Sn1 Ba1 As2 124.522(17) . 9_454 ?
Sn1 Ba1 As2 55.478(17) 17 9_454 ?
As2 Ba1 As2 108.734(17) 25 9_454 ?
As2 Ba1 As2 71.266(17) 9_444 9_454 ?
As2 Ba1 As2 69.04(3) 25_455 9_454 ?
As2 Ba1 As2 180.00(3) 25_545 9_454 ?
As2 Ba1 As2 108.734(17) 25_445 9_454 ?
As2 Ba1 As2 71.266(17) 9_554 9_454 ?
Sn1 Ba1 As2 124.522(17) . 9_544 ?
Sn1 Ba1 As2 55.478(17) 17 9_544 ?
As2 Ba1 As2 108.734(17) 25 9_544 ?
As2 Ba1 As2 71.266(17) 9_444 9_544 ?
As2 Ba1 As2 180.00(3) 25_455 9_544 ?
As2 Ba1 As2 69.04(3) 25_545 9_544 ?
As2 Ba1 As2 108.734(17) 25_445 9_544 ?
As2 Ba1 As2 71.266(17) 9_554 9_544 ?
As2 Ba1 As2 110.96(3) 9_454 9_544 ?
Sn1 Ba1 Fe3 30.850(7) . 25 ?
Sn1 Ba1 Fe3 149.150(7) 17 25 ?
As2 Ba1 Fe3 38.253(13) 25 25 ?
As2 Ba1 Fe3 141.747(13) 9_444 25 ?
As2 Ba1 Fe3 79.176(19) 25_455 25 ?
As2 Ba1 Fe3 38.253(13) 25_545 25 ?
As2 Ba1 Fe3 79.176(19) 25_445 25 ?
As2 Ba1 Fe3 100.824(19) 9_554 25 ?
As2 Ba1 Fe3 141.747(13) 9_454 25 ?
As2 Ba1 Fe3 100.824(19) 9_544 25 ?
Sn1 Ba1 Fe3 149.150(7) . 17 ?
Sn1 Ba1 Fe3 30.850(7) 17 17 ?
As2 Ba1 Fe3 141.747(13) 25 17 ?
As2 Ba1 Fe3 38.253(13) 9_444 17 ?
As2 Ba1 Fe3 141.747(13) 25_455 17 ?
As2 Ba1 Fe3 100.824(19) 25_545 17 ?
As2 Ba1 Fe3 100.824(19) 25_445 17 ?
As2 Ba1 Fe3 79.176(19) 9_554 17 ?
As2 Ba1 Fe3 79.176(19) 9_454 17 ?
As2 Ba1 Fe3 38.253(13) 9_544 17 ?
Fe3 Ba1 Fe3 137.481(10) 25 17 ?
Ba1 Sn1 Sn1 0.0 . 17 ?
Ba1 Sn1 As2 105.4(3) . 25 ?
Sn1 Sn1 As2 105.4(3) 17 25 ?
Ba1 Sn1 As2 105.4(3) . 25_445 ?
Sn1 Sn1 As2 105.4(3) 17 25_445 ?
As2 Sn1 As2 149.3(6) 25 25_445 ?
Ba1 Sn1 As2 105.4(3) . 25_455 ?
Sn1 Sn1 As2 105.4(3) 17 25_455 ?
As2 Sn1 As2 85.97(15) 25 25_455 ?
As2 Sn1 As2 85.97(15) 25_445 25_455 ?
Ba1 Sn1 As2 105.4(3) . 25_545 ?
Sn1 Sn1 As2 105.4(3) 17 25_545 ?
As2 Sn1 As2 85.97(15) 25 25_545 ?
As2 Sn1 As2 85.97(15) 25_445 25_545 ?
As2 Sn1 As2 149.3(6) 25_455 25_545 ?
Ba1 Sn1 Fe3 137.5(2) . 25 ?
Sn1 Sn1 Fe3 137.5(2) 17 25 ?
As2 Sn1 Fe3 48.99(14) 25 25 ?
As2 Sn1 Fe3 105.4(4) 25_445 25 ?
As2 Sn1 Fe3 105.4(4) 25_455 25 ?
As2 Sn1 Fe3 48.99(14) 25_545 25 ?
Ba1 Sn1 Fe3 137.5(2) . . ?
Sn1 Sn1 Fe3 137.5(2) 17 . ?
As2 Sn1 Fe3 48.99(14) 25 . ?
As2 Sn1 Fe3 105.4(4) 25_445 . ?
As2 Sn1 Fe3 48.99(14) 25_455 . ?
As2 Sn1 Fe3 105.4(4) 25_545 . ?
Fe3 Sn1 Fe3 57.1(2) 25 . ?
Ba1 Sn1 Fe3 137.5(2) . 1_545 ?
Sn1 Sn1 Fe3 137.5(2) 17 1_545 ?
As2 Sn1 Fe3 105.4(4) 25 1_545 ?
As2 Sn1 Fe3 48.99(14) 25_445 1_545 ?
As2 Sn1 Fe3 105.4(4) 25_455 1_545 ?
As2 Sn1 Fe3 48.99(14) 25_545 1_545 ?
Fe3 Sn1 Fe3 57.1(2) 25 1_545 ?
Fe3 Sn1 Fe3 85.1(4) . 1_545 ?
Ba1 Sn1 Fe3 137.5(2) . 25_455 ?
Sn1 Sn1 Fe3 137.5(2) 17 25_455 ?
As2 Sn1 Fe3 105.4(4) 25 25_455 ?
As2 Sn1 Fe3 48.99(14) 25_445 25_455 ?
As2 Sn1 Fe3 48.99(14) 25_455 25_455 ?
As2 Sn1 Fe3 105.4(4) 25_545 25_455 ?
Fe3 Sn1 Fe3 85.1(4) 25 25_455 ?
Fe3 Sn1 Fe3 57.1(2) . 25_455 ?
Fe3 Sn1 Fe3 57.1(2) 1_545 25_455 ?
Fe3 As2 Fe3 70.74(2) 25_455 1_545 ?
Fe3 As2 Fe3 109.90(5) 25_455 25 ?
Fe3 As2 Fe3 70.74(2) 1_545 25 ?
Fe3 As2 Fe3 70.74(2) 25_455 . ?
Fe3 As2 Fe3 109.90(5) 1_545 . ?
Fe3 As2 Fe3 70.74(2) 25 . ?
Fe3 As2 Sn1 135.27(16) 25_455 25 ?
Fe3 As2 Sn1 135.27(16) 1_545 25 ?
Fe3 As2 Sn1 66.0(2) 25 25 ?
Fe3 As2 Sn1 66.0(2) . 25 ?
Fe3 As2 Sn1 66.0(2) 25_455 25_445 ?
Fe3 As2 Sn1 66.0(2) 1_545 25_445 ?
Fe3 As2 Sn1 135.27(16) 25 25_445 ?
Fe3 As2 Sn1 135.27(16) . 25_445 ?
Sn1 As2 Sn1 149.3(6) 25 25_445 ?
Fe3 As2 Sn1 66.0(2) 25_455 25_455 ?
Fe3 As2 Sn1 135.27(16) 1_545 25_455 ?
Fe3 As2 Sn1 135.27(16) 25 25_455 ?
Fe3 As2 Sn1 66.0(2) . 25_455 ?
Sn1 As2 Sn1 85.97(15) 25 25_455 ?
Sn1 As2 Sn1 85.97(15) 25_445 25_455 ?
Fe3 As2 Sn1 135.27(16) 25_455 25_545 ?
Fe3 As2 Sn1 66.0(2) 1_545 25_545 ?
Fe3 As2 Sn1 66.0(2) 25 25_545 ?
Fe3 As2 Sn1 135.27(16) . 25_545 ?
Sn1 As2 Sn1 85.97(15) 25 25_545 ?
Sn1 As2 Sn1 85.97(15) 25_445 25_545 ?
Sn1 As2 Sn1 149.3(6) 25_455 25_545 ?
Fe3 As2 Ba1 143.360(4) 25_455 9 ?
Fe3 As2 Ba1 143.360(4) 1_545 9 ?
Fe3 As2 Ba1 81.286(14) 25 9 ?
Fe3 As2 Ba1 81.286(14) . 9 ?
Sn1 As2 Ba1 19.2(3) 25 9 ?
Sn1 As2 Ba1 130.1(3) 25_445 9 ?
Sn1 As2 Ba1 81.36(16) 25_455 9 ?
Sn1 As2 Ba1 81.36(16) 25_545 9 ?
Fe3 As2 Ba1 143.360(4) 25_455 9_545 ?
Fe3 As2 Ba1 81.286(14) 1_545 9_545 ?
Fe3 As2 Ba1 81.286(14) 25 9_545 ?
Fe3 As2 Ba1 143.360(4) . 9_545 ?
Sn1 As2 Ba1 81.36(16) 25 9_545 ?
Sn1 As2 Ba1 81.36(16) 25_445 9_545 ?
Sn1 As2 Ba1 130.1(3) 25_455 9_545 ?
Sn1 As2 Ba1 19.2(3) 25_545 9_545 ?
Ba1 As2 Ba1 71.266(17) 9 9_545 ?
Fe3 As2 Ba1 81.286(14) 25_455 9_445 ?
Fe3 As2 Ba1 81.286(14) 1_545 9_445 ?
Fe3 As2 Ba1 143.360(4) 25 9_445 ?
Fe3 As2 Ba1 143.360(4) . 9_445 ?
Sn1 As2 Ba1 130.1(3) 25 9_445 ?
Sn1 As2 Ba1 19.2(3) 25_445 9_445 ?
Sn1 As2 Ba1 81.36(16) 25_455 9_445 ?
Sn1 As2 Ba1 81.36(16) 25_545 9_445 ?
Ba1 As2 Ba1 110.96(3) 9 9_445 ?
Ba1 As2 Ba1 71.266(17) 9_545 9_445 ?
Fe3 As2 Ba1 81.286(14) 25_455 9_455 ?
Fe3 As2 Ba1 143.360(4) 1_545 9_455 ?
Fe3 As2 Ba1 143.360(4) 25 9_455 ?
Fe3 As2 Ba1 81.286(14) . 9_455 ?
Sn1 As2 Ba1 81.36(16) 25 9_455 ?
Sn1 As2 Ba1 81.36(16) 25_445 9_455 ?
Sn1 As2 Ba1 19.2(3) 25_455 9_455 ?
Sn1 As2 Ba1 130.1(3) 25_545 9_455 ?
Ba1 As2 Ba1 71.266(17) 9 9_455 ?
Ba1 As2 Ba1 110.96(3) 9_545 9_455 ?
Ba1 As2 Ba1 71.266(17) 9_445 9_455 ?
As2 Fe3 As2 109.26(2) . 25_455 ?
As2 Fe3 As2 109.90(5) . 1_565 ?
As2 Fe3 As2 109.26(2) 25_455 1_565 ?
As2 Fe3 As2 109.26(2) . 25 ?
As2 Fe3 As2 109.90(5) 25_455 25 ?
As2 Fe3 As2 109.26(2) 1_565 25 ?
As2 Fe3 Fe3 125.372(11) . 25_565 ?
As2 Fe3 Fe3 125.372(11) 25_455 25_565 ?
As2 Fe3 Fe3 54.628(11) 1_565 25_565 ?
As2 Fe3 Fe3 54.628(11) 25 25_565 ?
As2 Fe3 Fe3 54.628(11) . 25_455 ?
As2 Fe3 Fe3 54.628(11) 25_455 25_455 ?
As2 Fe3 Fe3 125.372(11) 1_565 25_455 ?
As2 Fe3 Fe3 125.372(11) 25 25_455 ?
Fe3 Fe3 Fe3 180.0 25_565 25_455 ?
As2 Fe3 Fe3 125.372(11) . 25_465 ?
As2 Fe3 Fe3 54.628(11) 25_455 25_465 ?
As2 Fe3 Fe3 54.628(11) 1_565 25_465 ?
As2 Fe3 Fe3 125.372(11) 25 25_465 ?
Fe3 Fe3 Fe3 90.0 25_565 25_465 ?
Fe3 Fe3 Fe3 90.0 25_455 25_465 ?
As2 Fe3 Fe3 54.628(11) . 25 ?
As2 Fe3 Fe3 125.372(11) 25_455 25 ?
As2 Fe3 Fe3 125.372(11) 1_565 25 ?
As2 Fe3 Fe3 54.628(11) 25 25 ?
Fe3 Fe3 Fe3 90.0 25_565 25 ?
Fe3 Fe3 Fe3 90.0 25_455 25 ?
Fe3 Fe3 Fe3 180.0 25_465 25 ?
As2 Fe3 Sn1 64.96(9) . 25 ?
As2 Fe3 Sn1 167.6(2) 25_455 25 ?
As2 Fe3 Sn1 64.96(9) 1_565 25 ?
As2 Fe3 Sn1 82.5(2) 25 25 ?
Fe3 Fe3 Sn1 61.45(12) 25_565 25 ?
Fe3 Fe3 Sn1 118.55(12) 25_455 25 ?
Fe3 Fe3 Sn1 118.55(12) 25_465 25 ?
Fe3 Fe3 Sn1 61.45(12) 25 25 ?
As2 Fe3 Sn1 167.6(2) . 1_565 ?
As2 Fe3 Sn1 64.96(9) 25_455 1_565 ?
As2 Fe3 Sn1 82.5(2) 1_565 1_565 ?
As2 Fe3 Sn1 64.96(9) 25 1_565 ?
Fe3 Fe3 Sn1 61.45(12) 25_565 1_565 ?
Fe3 Fe3 Sn1 118.55(12) 25_455 1_565 ?
Fe3 Fe3 Sn1 61.45(12) 25_465 1_565 ?
Fe3 Fe3 Sn1 118.55(12) 25 1_565 ?
Sn1 Fe3 Sn1 122.9(2) 25 1_565 ?
As2 Fe3 Sn1 64.96(9) . 25_455 ?
As2 Fe3 Sn1 82.5(2) 25_455 25_455 ?
As2 Fe3 Sn1 64.96(9) 1_565 25_455 ?
As2 Fe3 Sn1 167.6(2) 25 25_455 ?
Fe3 Fe3 Sn1 118.55(12) 25_565 25_455 ?
Fe3 Fe3 Sn1 61.45(12) 25_455 25_455 ?
Fe3 Fe3 Sn1 61.45(12) 25_465 25_455 ?
Fe3 Fe3 Sn1 118.55(12) 25 25_455 ?
Sn1 Fe3 Sn1 85.1(4) 25 25_455 ?
Sn1 Fe3 Sn1 122.9(2) 1_565 25_455 ?
As2 Fe3 Sn1 82.5(2) . . ?
As2 Fe3 Sn1 64.96(9) 25_455 . ?
As2 Fe3 Sn1 167.6(2) 1_565 . ?
As2 Fe3 Sn1 64.96(9) 25 . ?
Fe3 Fe3 Sn1 118.55(12) 25_565 . ?
Fe3 Fe3 Sn1 61.45(12) 25_455 . ?
Fe3 Fe3 Sn1 118.55(12) 25_465 . ?
Fe3 Fe3 Sn1 61.45(12) 25 . ?
Sn1 Fe3 Sn1 122.9(2) 25 . ?
Sn1 Fe3 Sn1 85.1(4) 1_565 . ?
Sn1 Fe3 Sn1 122.9(2) 25_455 . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        32.75
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         3.068
_refine_diff_density_min         -2.606
_refine_diff_density_rms         0.491


