#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:04:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179466 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/63/4336314.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_4336314
loop_
_publ_author_name
'Kai Feng'
'Wenlong Yin'
'Zuohong Lin'
'Jiyong Yao'
'Yicheng Wu'
_publ_section_title
;
 Five New Chalcohalides, Ba3GaS4X (X = Cl, Br), Ba3MSe4Cl (M = Ga, In),
 and Ba7In2Se6F8: Syntheses, Crystal Structures, and Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11503
_journal_page_last               11508
_journal_paper_doi               10.1021/ic401820a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba7 F8 In2 Se6'
_chemical_formula_weight         1816.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 107.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.007(5)
_cell_length_b                   4.3816(9)
_cell_length_c                   10.902(2)
_cell_measurement_reflns_used    2249
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      3.0060
_cell_measurement_theta_min      3.0060
_cell_volume                     1095.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6952
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    24.441
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Prism
_exptl_crystal_density_diffrn    5.507
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.1450
_exptl_crystal_size_mid          0.0850
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         1.505
_refine_diff_density_min         -2.777
_refine_diff_density_rms         0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0212P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                1637
_reflns_number_total             2028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401820a_si_002_5.cif
_cod_data_source_block           22
_cod_database_code               4336314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Ba1 Ba 0.0000 0.0000 1.0000 0.00603(13) Uani 1 4 d S
Ba2 Ba -0.172562(19) 0.0000 0.75897(5) 0.00523(10) Uani 1 2 d S
Ba3 Ba -0.13518(2) -0.5000 1.10211(5) 0.00682(11) Uani 1 2 d S
Ba4 Ba 0.04245(2) -0.5000 1.35662(5) 0.00737(10) Uani 1 2 d S
In In -0.17229(2) -1.0000 1.37681(5) 0.00569(12) Uani 1 2 d S
Se1 Se -0.18977(3) -1.5000 1.49846(8) 0.00595(15) Uani 1 2 d S
Se2 Se -0.06803(3) -1.0000 1.36818(8) 0.00730(16) Uani 1 2 d S
Se3 Se -0.23874(3) -1.0000 1.15039(8) 0.00653(16) Uani 1 2 d S
F1 F -0.1156(2) -0.5000 0.8342(5) 0.0214(12) Uani 1 2 d S
F2 F 0.0648(2) 0.0000 1.2634(4) 0.0082(9) Uani 1 2 d S
F3 F -0.1143(2) 0.0000 1.0031(4) 0.0079(9) Uani 1 2 d S
F4 F -0.02360(19) -0.5000 1.1221(4) 0.0073(9) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
F4 Ba1 F4 107.93(14) 1_565 .
F4 Ba1 F4 180.0 1_565 5_547
F4 Ba1 F4 72.07(14) . 5_547
F4 Ba1 F4 72.07(14) 1_565 5_557
F4 Ba1 F4 180.0 . 5_557
F4 Ba1 F4 107.93(13) 5_547 5_557
F4 Ba1 F3 68.90(10) 1_565 .
F4 Ba1 F3 68.90(10) . .
F4 Ba1 F3 111.10(10) 5_547 .
F4 Ba1 F3 111.10(10) 5_557 .
F4 Ba1 F3 111.10(10) 1_565 5_557
F4 Ba1 F3 111.10(10) . 5_557
F4 Ba1 F3 68.90(10) 5_547 5_557
F4 Ba1 F3 68.90(10) 5_557 5_557
F3 Ba1 F3 180.0 . 5_557
F4 Ba1 F2 111.48(10) 1_565 5_557
F4 Ba1 F2 111.48(10) . 5_557
F4 Ba1 F2 68.52(10) 5_547 5_557
F4 Ba1 F2 68.52(10) 5_557 5_557
F3 Ba1 F2 76.22(13) . 5_557
F3 Ba1 F2 103.78(13) 5_557 5_557
F4 Ba1 F2 68.52(10) 1_565 .
F4 Ba1 F2 68.52(10) . .
F4 Ba1 F2 111.48(10) 5_547 .
F4 Ba1 F2 111.48(10) 5_557 .
F3 Ba1 F2 103.78(13) . .
F3 Ba1 F2 76.22(13) 5_557 .
F2 Ba1 F2 180.0 5_557 .
F4 Ba1 Ba2 89.80(10) 1_565 .
F4 Ba1 Ba2 89.80(10) . .
F4 Ba1 Ba2 90.20(10) 5_547 .
F4 Ba1 Ba2 90.20(10) 5_557 .
F3 Ba1 Ba2 37.40(9) . .
F3 Ba1 Ba2 142.60(9) 5_557 .
F2 Ba1 Ba2 38.82(8) 5_557 .
F2 Ba1 Ba2 141.18(8) . .
F4 Ba1 Ba2 90.20(10) 1_565 5_557
F4 Ba1 Ba2 90.20(10) . 5_557
F4 Ba1 Ba2 89.80(10) 5_547 5_557
F4 Ba1 Ba2 89.80(10) 5_557 5_557
F3 Ba1 Ba2 142.60(9) . 5_557
F3 Ba1 Ba2 37.40(9) 5_557 5_557
F2 Ba1 Ba2 141.18(8) 5_557 5_557
F2 Ba1 Ba2 38.82(8) . 5_557
Ba2 Ba1 Ba2 180.0 . 5_557
F4 Ba1 Ba4 34.35(10) 1_565 1_565
F4 Ba1 Ba4 89.76(8) . 1_565
F4 Ba1 Ba4 145.65(10) 5_547 1_565
F4 Ba1 Ba4 90.24(8) 5_557 1_565
F3 Ba1 Ba4 87.68(9) . 1_565
F3 Ba1 Ba4 92.32(9) 5_557 1_565
F2 Ba1 Ba4 145.70(4) 5_557 1_565
F2 Ba1 Ba4 34.30(4) . 1_565
Ba2 Ba1 Ba4 119.37(2) . 1_565
Ba2 Ba1 Ba4 60.63(2) 5_557 1_565
F4 Ba1 Ba4 145.65(10) 1_565 5_547
F4 Ba1 Ba4 90.24(8) . 5_547
F4 Ba1 Ba4 34.35(10) 5_547 5_547
F4 Ba1 Ba4 89.76(8) 5_557 5_547
F3 Ba1 Ba4 92.32(9) . 5_547
F3 Ba1 Ba4 87.68(9) 5_557 5_547
F2 Ba1 Ba4 34.30(4) 5_557 5_547
F2 Ba1 Ba4 145.70(4) . 5_547
Ba2 Ba1 Ba4 60.63(2) . 5_547
Ba2 Ba1 Ba4 119.37(2) 5_557 5_547
Ba4 Ba1 Ba4 180.0 1_565 5_547
F1 Ba2 F1 115.9(2) 1_565 .
F1 Ba2 F3 66.63(12) 1_565 .
F1 Ba2 F3 66.63(12) . .
F1 Ba2 F2 65.98(11) 1_565 5_557
F1 Ba2 F2 65.98(11) . 5_557
F3 Ba2 F2 81.46(14) . 5_557
F1 Ba2 Se3 140.55(12) 1_565 7_437
F1 Ba2 Se3 71.30(10) . 7_437
F3 Ba2 Se3 84.08(7) . 7_437
F2 Ba2 Se3 137.21(4) 5_557 7_437
F1 Ba2 Se3 71.30(10) 1_565 7_447
F1 Ba2 Se3 140.55(12) . 7_447
F3 Ba2 Se3 84.08(7) . 7_447
F2 Ba2 Se3 137.21(4) 5_557 7_447
Se3 Ba2 Se3 80.26(2) 7_437 7_447
F1 Ba2 Se1 135.24(12) 1_565 1_564
F1 Ba2 Se1 69.68(12) . 1_564
F3 Ba2 Se1 136.25(4) . 1_564
F2 Ba2 Se1 79.15(8) 5_557 1_564
Se3 Ba2 Se1 84.21(2) 7_437 1_564
Se3 Ba2 Se1 134.66(3) 7_447 1_564
F1 Ba2 Se1 69.68(12) 1_565 1_574
F1 Ba2 Se1 135.24(12) . 1_574
F3 Ba2 Se1 136.25(4) . 1_574
F2 Ba2 Se1 79.15(8) 5_557 1_574
Se3 Ba2 Se1 134.66(3) 7_437 1_574
Se3 Ba2 Se1 84.21(2) 7_447 1_574
Se1 Ba2 Se1 77.16(3) 1_564 1_574
F1 Ba2 Se1 121.20(11) 1_565 7_437
F1 Ba2 Se1 121.20(11) . 7_437
F3 Ba2 Se1 150.83(9) . 7_437
F2 Ba2 Se1 127.71(11) 5_557 7_437
Se3 Ba2 Se1 73.79(2) 7_437 7_437
Se3 Ba2 Se1 73.79(2) 7_447 7_437
Se1 Ba2 Se1 60.98(2) 1_564 7_437
Se1 Ba2 Se1 60.98(2) 1_574 7_437
F1 Ba2 Ba3 47.23(12) 1_565 1_565
F1 Ba2 Ba3 101.89(12) . 1_565
F3 Ba2 Ba3 35.30(4) . 1_565
F2 Ba2 Ba3 97.11(9) 5_557 1_565
Se3 Ba2 Ba3 93.70(2) 7_437 1_565
Se3 Ba2 Ba3 52.53(2) 7_447 1_565
Se1 Ba2 Ba3 171.544(16) 1_564 1_565
Se1 Ba2 Ba3 109.762(19) 1_574 1_565
Se1 Ba2 Ba3 126.29(2) 7_437 1_565
F1 Ba2 Ba3 101.89(12) 1_565 .
F1 Ba2 Ba3 47.23(12) . .
F3 Ba2 Ba3 35.30(4) . .
F2 Ba2 Ba3 97.11(9) 5_557 .
Se3 Ba2 Ba3 52.53(2) 7_437 .
Se3 Ba2 Ba3 93.70(2) 7_447 .
Se1 Ba2 Ba3 109.762(19) 1_564 .
Se1 Ba2 Ba3 171.544(16) 1_574 .
Se1 Ba2 Ba3 126.29(2) 7_437 .
Ba3 Ba2 Ba3 62.932(19) 1_565 .
F1 Ba2 Ba1 57.99(10) 1_565 .
F1 Ba2 Ba1 57.99(10) . .
F3 Ba2 Ba1 39.74(9) . .
F2 Ba2 Ba1 41.72(10) 5_557 .
Se3 Ba2 Ba1 113.89(2) 7_437 .
Se3 Ba2 Ba1 113.89(2) 7_447 .
Se1 Ba2 Ba1 111.37(3) 1_564 .
Se1 Ba2 Ba1 111.37(2) 1_574 .
Se1 Ba2 Ba1 169.432(17) 7_437 .
Ba3 Ba2 Ba1 62.02(2) 1_565 .
Ba3 Ba2 Ba1 62.02(2) . .
F3 Ba3 F3 117.94(15) 1_545 .
F3 Ba3 F4 73.25(11) 1_545 .
F3 Ba3 F4 73.25(11) . .
F3 Ba3 F1 59.85(8) 1_545 .
F3 Ba3 F1 59.85(8) . .
F4 Ba3 F1 69.03(14) . .
F3 Ba3 Se3 84.17(11) 1_545 7_437
F3 Ba3 Se3 84.17(11) . 7_437
F4 Ba3 Se3 134.64(10) . 7_437
F1 Ba3 Se3 65.62(10) . 7_437
F3 Ba3 Se3 147.60(10) 1_545 1_565
F3 Ba3 Se3 76.23(8) . 1_565
F4 Ba3 Se3 138.39(3) . 1_565
F1 Ba3 Se3 117.33(7) . 1_565
Se3 Ba3 Se3 67.70(2) 7_437 1_565
F3 Ba3 Se3 76.23(8) 1_545 .
F3 Ba3 Se3 147.60(10) . .
F4 Ba3 Se3 138.39(3) . .
F1 Ba3 Se3 117.33(7) . .
Se3 Ba3 Se3 67.70(2) 7_437 .
Se3 Ba3 Se3 78.34(2) 1_565 .
F3 Ba3 Se2 139.63(11) 1_545 1_565
F3 Ba3 Se2 73.88(10) . 1_565
F4 Ba3 Se2 74.38(8) . 1_565
F1 Ba3 Se2 127.02(7) . 1_565
Se3 Ba3 Se2 136.178(19) 7_437 1_565
Se3 Ba3 Se2 70.42(3) 1_565 1_565
Se3 Ba3 Se2 115.53(3) . 1_565
F3 Ba3 Se2 73.88(10) 1_545 .
F3 Ba3 Se2 139.63(11) . .
F4 Ba3 Se2 74.38(8) . .
F1 Ba3 Se2 127.02(7) . .
Se3 Ba3 Se2 136.178(19) 7_437 .
Se3 Ba3 Se2 115.53(3) 1_565 .
Se3 Ba3 Se2 70.42(3) . .
Se2 Ba3 Se2 74.67(3) 1_565 .
F3 Ba3 In 153.69(8) 1_545 1_565
F3 Ba3 In 87.81(8) . 1_565
F4 Ba3 In 112.59(8) . 1_565
F1 Ba3 In 146.42(2) . 1_565
Se3 Ba3 In 105.08(2) 7_437 1_565
Se3 Ba3 In 38.34(2) 1_565 1_565
Se3 Ba3 In 84.52(2) . 1_565
Se2 Ba3 In 38.309(16) 1_565 1_565
Se2 Ba3 In 82.92(2) . 1_565
F3 Ba3 In 87.81(8) 1_545 .
F3 Ba3 In 153.69(8) . .
F4 Ba3 In 112.59(8) . .
F1 Ba3 In 146.42(2) . .
Se3 Ba3 In 105.08(2) 7_437 .
Se3 Ba3 In 84.52(2) 1_565 .
Se3 Ba3 In 38.34(2) . .
Se2 Ba3 In 82.92(2) 1_565 .
Se2 Ba3 In 38.309(16) . .
In Ba3 In 66.095(19) 1_565 .
F3 Ba3 Ba2 36.24(10) 1_545 1_545
F3 Ba3 Ba2 95.05(9) . 1_545
F4 Ba3 Ba2 91.04(9) . 1_545
F1 Ba3 Ba2 37.84(5) . 1_545
Se3 Ba3 Ba2 51.72(2) 7_437 1_545
Se3 Ba3 Ba2 119.41(3) 1_565 1_545
Se3 Ba3 Ba2 80.30(2) . 1_545
Se2 Ba3 Ba2 163.622(17) 1_565 1_545
Se2 Ba3 Ba2 109.04(2) . 1_545
In Ba3 Ba2 155.927(17) 1_565 1_545
In Ba3 Ba2 110.102(16) . 1_545
F2 Ba4 F2 119.32(16) 1_545 .
F2 Ba4 F4 75.17(12) 1_545 .
F2 Ba4 F4 75.17(12) . .
F2 Ba4 F1 60.09(8) 1_545 5_547
F2 Ba4 F1 60.09(8) . 5_547
F4 Ba4 F1 68.81(14) . 5_547
F2 Ba4 Se1 82.68(11) 1_545 5_538
F2 Ba4 Se1 82.68(11) . 5_538
F4 Ba4 Se1 134.96(9) . 5_538
F1 Ba4 Se1 66.14(11) 5_547 5_538
F2 Ba4 Se2 73.99(9) 1_545 .
F2 Ba4 Se2 144.46(11) . .
F4 Ba4 Se2 77.50(7) . .
F1 Ba4 Se2 128.04(7) 5_547 .
Se1 Ba4 Se2 132.848(19) 5_538 .
F2 Ba4 Se2 144.46(11) 1_545 1_565
F2 Ba4 Se2 73.99(9) . 1_565
F4 Ba4 Se2 77.50(7) . 1_565
F1 Ba4 Se2 128.04(6) 5_547 1_565
Se1 Ba4 Se2 132.848(19) 5_538 1_565
Se2 Ba4 Se2 78.27(2) . 1_565
F2 Ba4 Se2 148.27(11) 1_545 5_548
F2 Ba4 Se2 78.77(9) . 5_548
F4 Ba4 Se2 136.54(4) . 5_548
F1 Ba4 Se2 124.52(7) 5_547 5_548
Se1 Ba4 Se2 73.63(3) 5_538 5_548
Se2 Ba4 Se2 107.23(3) . 5_548
Se2 Ba4 Se2 62.09(3) 1_565 5_548
F2 Ba4 Se2 78.77(9) 1_545 5_538
F2 Ba4 Se2 148.27(11) . 5_538
F4 Ba4 Se2 136.54(4) . 5_538
F1 Ba4 Se2 124.52(7) 5_547 5_538
Se1 Ba4 Se2 73.63(3) 5_538 5_538
Se2 Ba4 Se2 62.09(3) . 5_538
Se2 Ba4 Se2 107.23(2) 1_565 5_538
Se2 Ba4 Se2 74.54(3) 5_548 5_538
F2 Ba4 Ba4 120.26(8) 1_545 5_548
F2 Ba4 Ba4 120.26(8) . 5_548
F4 Ba4 Ba4 116.46(9) . 5_548
F1 Ba4 Ba4 174.73(11) 5_547 5_548
Se1 Ba4 Ba4 108.59(3) 5_538 5_548
Se2 Ba4 Ba4 55.23(2) . 5_548
Se2 Ba4 Ba4 55.23(2) 1_565 5_548
Se2 Ba4 Ba4 52.006(16) 5_548 5_548
Se2 Ba4 Ba4 52.006(16) 5_538 5_548
F2 Ba4 Ba2 93.69(8) 1_545 5_557
F2 Ba4 Ba2 35.37(9) . 5_557
F4 Ba4 Ba2 89.80(8) . 5_557
F1 Ba4 Ba2 36.55(6) 5_547 5_557
Se1 Ba4 Ba2 52.670(17) 5_538 5_557
Se2 Ba4 Ba2 164.107(19) . 5_557
Se2 Ba4 Ba2 108.561(18) 1_565 5_557
Se2 Ba4 Ba2 88.54(2) 5_548 5_557
Se2 Ba4 Ba2 126.29(3) 5_538 5_557
Ba4 Ba4 Ba2 140.509(17) 5_548 5_557
F2 Ba4 Ba2 35.37(9) 1_545 5_547
F2 Ba4 Ba2 93.69(8) . 5_547
F4 Ba4 Ba2 89.80(8) . 5_547
F1 Ba4 Ba2 36.55(5) 5_547 5_547
Se1 Ba4 Ba2 52.670(17) 5_538 5_547
Se2 Ba4 Ba2 108.561(18) . 5_547
Se2 Ba4 Ba2 164.107(19) 1_565 5_547
Se2 Ba4 Ba2 126.29(3) 5_548 5_547
Se2 Ba4 Ba2 88.54(2) 5_538 5_547
Ba4 Ba4 Ba2 140.509(17) 5_548 5_547
Ba2 Ba4 Ba2 61.294(17) 5_557 5_547
Se3 In Se2 108.12(4) . .
Se3 In Se1 110.01(2) . 1_565
Se2 In Se1 108.79(3) . 1_565
Se3 In Se1 110.01(2) . .
Se2 In Se1 108.79(3) . .
Se1 In Se1 111.03(4) 1_565 .
Se3 In Ba3 58.92(2) . .
Se2 In Ba3 62.15(3) . .
Se1 In Ba3 91.43(2) 1_565 .
Se1 In Ba3 157.523(19) . .
Se3 In Ba3 58.92(2) . 1_545
Se2 In Ba3 62.15(3) . 1_545
Se1 In Ba3 157.523(19) 1_565 1_545
Se1 In Ba3 91.43(2) . 1_545
Ba3 In Ba3 66.095(19) . 1_545
In Se1 In 111.03(4) 1_545 .
In Se1 Ba4 86.34(3) 1_545 5_538
In Se1 Ba4 86.34(3) . 5_538
In Se1 Ba2 156.82(3) 1_545 1_546
In Se1 Ba2 83.75(2) . 1_546
Ba4 Se1 Ba2 76.60(3) 5_538 1_546
In Se1 Ba2 83.75(2) 1_545 1_536
In Se1 Ba2 156.82(3) . 1_536
Ba4 Se1 Ba2 76.60(3) 5_538 1_536
Ba2 Se1 Ba2 77.16(3) 1_546 1_536
In Se1 Ba2 81.78(3) 1_545 7_437
In Se1 Ba2 81.78(3) . 7_437
Ba4 Se1 Ba2 158.90(3) 5_538 7_437
Ba2 Se1 Ba2 119.02(2) 1_546 7_437
Ba2 Se1 Ba2 119.02(2) 1_536 7_437
In Se2 Ba4 140.861(12) . .
In Se2 Ba4 140.861(12) . 1_545
Ba4 Se2 Ba4 78.27(2) . 1_545
In Se2 Ba3 79.54(3) . 1_545
Ba4 Se2 Ba3 121.20(3) . 1_545
Ba4 Se2 Ba3 75.67(3) 1_545 1_545
In Se2 Ba3 79.54(3) . .
Ba4 Se2 Ba3 75.67(3) . .
Ba4 Se2 Ba3 121.20(3) 1_545 .
Ba3 Se2 Ba3 74.67(3) 1_545 .
In Se2 Ba4 84.06(3) . 5_548
Ba4 Se2 Ba4 72.77(3) . 5_548
Ba4 Se2 Ba4 117.91(3) 1_545 5_548
Ba3 Se2 Ba4 163.59(2) 1_545 5_548
Ba3 Se2 Ba4 102.99(2) . 5_548
In Se2 Ba4 84.06(3) . 5_538
Ba4 Se2 Ba4 117.91(3) . 5_538
Ba4 Se2 Ba4 72.77(3) 1_545 5_538
Ba3 Se2 Ba4 102.99(2) 1_545 5_538
Ba3 Se2 Ba4 163.59(2) . 5_538
Ba4 Se2 Ba4 74.54(3) 5_548 5_538
In Se3 Ba2 89.13(3) . 7_437
In Se3 Ba2 89.13(3) . 7_447
Ba2 Se3 Ba2 80.26(2) 7_437 7_447
In Se3 Ba3 160.08(3) . 7_437
Ba2 Se3 Ba3 75.75(2) 7_437 7_437
Ba2 Se3 Ba3 75.75(2) 7_447 7_437
In Se3 Ba3 82.74(3) . .
Ba2 Se3 Ba3 171.85(3) 7_437 .
Ba2 Se3 Ba3 100.122(18) 7_447 .
Ba3 Se3 Ba3 112.30(2) 7_437 .
In Se3 Ba3 82.74(3) . 1_545
Ba2 Se3 Ba3 100.122(18) 7_437 1_545
Ba2 Se3 Ba3 171.85(3) 7_447 1_545
Ba3 Se3 Ba3 112.30(2) 7_437 1_545
Ba3 Se3 Ba3 78.34(2) . 1_545
Ba2 F1 Ba2 115.9(2) 1_545 .
Ba2 F1 Ba3 94.94(13) 1_545 .
Ba2 F1 Ba3 94.94(13) . .
Ba2 F1 Ba4 97.97(13) 1_545 5_547
Ba2 F1 Ba4 97.97(13) . 5_547
Ba3 F1 Ba4 155.5(2) . 5_547
Ba4 F2 Ba4 119.32(16) 1_565 .
Ba4 F2 Ba2 111.23(11) 1_565 5_557
Ba4 F2 Ba2 111.23(11) . 5_557
Ba4 F2 Ba1 106.74(12) 1_565 .
Ba4 F2 Ba1 106.74(12) . .
Ba2 F2 Ba1 99.46(13) 5_557 .
Ba3 F3 Ba3 117.94(15) 1_565 .
Ba3 F3 Ba2 108.46(12) 1_565 .
Ba3 F3 Ba2 108.46(12) . .
Ba3 F3 Ba1 109.03(11) 1_565 .
Ba3 F3 Ba1 109.03(11) . .
Ba2 F3 Ba1 102.87(13) . .
Ba4 F4 Ba3 113.33(15) . .
Ba4 F4 Ba1 109.30(12) . .
Ba3 F4 Ba1 108.42(12) . .
Ba4 F4 Ba1 109.30(12) . 1_545
Ba3 F4 Ba1 108.42(12) . 1_545
Ba1 F4 Ba1 107.93(13) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 F4 2.709(2) 1_565
Ba1 F4 2.709(2) .
Ba1 F4 2.709(2) 5_547
Ba1 F4 2.709(2) 5_557
Ba1 F3 2.753(4) .
Ba1 F3 2.753(4) 5_557
Ba1 F2 2.833(5) 5_557
Ba1 F2 2.833(5) .
Ba1 Ba2 4.1990(15) .
Ba1 Ba2 4.1990(15) 5_557
Ba1 Ba4 4.3140(9) 1_565
Ba1 Ba4 4.3140(9) 5_547
Ba2 F1 2.584(3) 1_565
Ba2 F1 2.584(3) .
Ba2 F3 2.616(5) .
Ba2 F2 2.669(4) 5_557
Ba2 Se3 3.3992(8) 7_437
Ba2 Se3 3.3992(8) 7_447
Ba2 Se1 3.5132(9) 1_564
Ba2 Se1 3.5132(9) 1_574
Ba2 Se1 3.6490(17) 7_437
Ba2 Ba3 4.1970(10) 1_565
Ba2 Ba3 4.1970(10) .
Ba3 F3 2.557(2) 1_545
Ba3 F3 2.557(2) .
Ba3 F4 2.623(4) .
Ba3 F1 3.092(5) .
Ba3 Se3 3.4369(16) 7_437
Ba3 Se3 3.4686(8) 1_565
Ba3 Se3 3.4686(8) .
Ba3 Se2 3.6122(12) 1_565
Ba3 Se2 3.6122(12) .
Ba3 In 4.0173(9) 1_565
Ba3 In 4.0173(9) .
Ba3 Ba2 4.1970(10) 1_545
Ba4 F2 2.538(2) 1_545
Ba4 F2 2.538(2) .
Ba4 F4 2.579(5) .
Ba4 F1 3.094(5) 5_547
Ba4 Se1 3.4207(14) 5_538
Ba4 Se2 3.4711(8) .
Ba4 Se2 3.4711(8) 1_565
Ba4 Se2 3.6179(10) 5_548
Ba4 Se2 3.6179(10) 5_538
Ba4 Ba4 4.2067(13) 5_548
Ba4 Ba2 4.2978(9) 5_557
Ba4 Ba2 4.2978(9) 5_547
In Se3 2.5120(13) .
In Se2 2.5325(10) .
In Se1 2.6578(7) 1_565
In Se1 2.6578(7) .
In Ba3 4.0173(9) 1_545
Se1 In 2.6578(7) 1_545
Se1 Ba4 3.4207(14) 5_538
Se1 Ba2 3.5132(9) 1_546
Se1 Ba2 3.5132(9) 1_536
Se1 Ba2 3.6490(17) 7_437
Se2 Ba4 3.4711(8) 1_545
Se2 Ba3 3.6122(12) 1_545
Se2 Ba4 3.6179(10) 5_548
Se2 Ba4 3.6179(10) 5_538
Se3 Ba2 3.3992(8) 7_437
Se3 Ba2 3.3992(8) 7_447
Se3 Ba3 3.4369(16) 7_437
Se3 Ba3 3.4686(8) 1_545
F1 Ba2 2.584(3) 1_545
F1 Ba4 3.094(5) 5_547
F2 Ba4 2.538(2) 1_565
F2 Ba2 2.669(4) 5_557
F3 Ba3 2.557(2) 1_565
F4 Ba1 2.709(2) 1_545
