#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:38:45 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104683.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7104683
loop_
_publ_author_name
'Mathieu, Josiah L'
'Latturner, Susan E'
_publ_section_title
;
 Zintl phase as dopant source in the flux synthesis of
 Ba(1-x)K(x)Fe(2)As(2) type superconductors.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4965
_journal_page_last               4967
_journal_paper_doi               10.1039/b910749e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'As2 Ba0.61 Fe2 K0.35 Sn0.04'
_chemical_formula_weight         363.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9063(11)
_cell_length_b                   3.9063(11)
_cell_length_c                   13.352(4)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      3.05
_cell_volume                     203.75(10)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            581
_diffrn_reflns_theta_full        29.38
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    28.316
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       0.0036(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                101
_reflns_number_total             108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910749e.txt
_cod_data_source_block           jm2102a_0m
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               7104683
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'
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_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'
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 ?
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 ?
