#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:11:10 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707645.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_7707645
loop_
_publ_author_name
'Ogunbunmi, Michael O.'
'Baranets, Sviatoslav'
'Childs, Amanda B.'
'Bobev, Svilen'
_publ_section_title
;
 The Zintl phases AIn₂As₂ (A = Ca, Sr, Ba):
 new topological insulators and thermoelectric material candidates.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9173
_journal_page_last               9184
_journal_paper_doi               10.1039/d1dt01521d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'As2 Ba In2'
_chemical_formula_sum            'As2 Ba In2'
_chemical_formula_weight         516.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.569(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2746(11)
_cell_length_b                   4.3005(5)
_cell_length_c                   13.3317(14)
_cell_measurement_reflns_used    1682
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.63
_cell_volume                     586.29(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      199.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7273
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.534
_diffrn_reflns_theta_min         1.535
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.482
_exptl_absorpt_correction_T_max  0.1779
_exptl_absorpt_correction_T_min  0.0784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1363 before and 0.0387 after correction.
The Ratio of minimum to maximum transmission is 0.4407.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.855
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.984
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1415
_reflns_number_total             1675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01521d2.cif
_cod_data_source_block           mo_svib1414_0m
_cod_depositor_comments
'Adding full bibliography for 7707644--7707646.cif.'
_cod_database_code               7707645
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.254
_shelx_estimated_absorpt_t_min   0.175
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.18569(6) 0.500000 0.78568(5) 0.01449(14) Uani 1 2 d S T P . .
Ba2 Ba 0.500000 0.000000 0.000000 0.01111(17) Uani 1 4 d S T P . .
Ba3 Ba 0.000000 0.000000 0.500000 0.01101(17) Uani 1 4 d S T P . .
In1 In 0.20223(7) 0.500000 0.33263(5) 0.01209(15) Uani 1 2 d S T P . .
In2 In 0.41230(7) 0.500000 0.22312(5) 0.01213(15) Uani 1 2 d S T P . .
In3 In 0.11549(7) 0.000000 0.06875(5) 0.01130(15) Uani 1 2 d S T P . .
In4 In 0.39372(7) 0.000000 0.55810(5) 0.01170(15) Uani 1 2 d S T P . .
As1 As 0.23365(10) 0.500000 0.53432(7) 0.0107(2) Uani 1 2 d S T P . .
As2 As 0.26972(10) 0.500000 0.03730(7) 0.0107(2) Uani 1 2 d S T P . .
As3 As 0.05609(9) 0.000000 0.26356(7) 0.0110(2) Uani 1 2 d S T P . .
As4 As 0.57202(9) 0.000000 0.23923(7) 0.0105(2) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6.00 -2.00 -1.00 0.0400
6.00 2.00 5.00 0.0280
-3.00 2.00 2.00 0.0420
-5.00 -1.00 -3.00 0.0450
-6.00 -2.00 -5.00 0.0360
-4.00 -3.00 -6.00 0.0340
1.00 -3.00 -4.00 0.0340
-4.00 3.00 3.00 0.0400
-4.00 -6.00 -3.00 0.0300
2.00 1.00 -4.00 0.0140
1.00 -1.00 -6.00 0.0350
-3.00 -1.00 6.00 0.0370
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
Ba1 Ba1 Ba1 180.0 1_545 1_565 ?
Ba1 Ba1 Ba2 62.319(4) 1_545 1_556 ?
Ba1 Ba1 Ba2 117.680(5) 1_565 1_556 ?
Ba1 Ba1 Ba2 62.319(5) 1_565 1_566 ?
Ba1 Ba1 Ba2 117.680(5) 1_545 1_566 ?
Ba1 Ba1 Ba3 62.273(5) 1_565 1_565 ?
Ba1 Ba1 Ba3 117.728(5) 1_565 . ?
Ba1 Ba1 Ba3 62.273(5) 1_545 . ?
Ba1 Ba1 Ba3 117.728(5) 1_545 1_565 ?
Ba2 Ba1 Ba2 55.361(10) 1_566 1_556 ?
Ba3 Ba1 Ba2 120.004(8) . 1_556 ?
Ba3 Ba1 Ba2 158.800(15) 1_565 1_556 ?
Ba3 Ba1 Ba2 158.800(15) . 1_566 ?
Ba3 Ba1 Ba2 120.004(8) 1_565 1_566 ?
Ba3 Ba1 Ba3 55.455(10) . 1_565 ?
As1 Ba1 Ba1 90.0 . 1_565 ?
As1 Ba1 Ba1 90.0 . 1_545 ?
As1 Ba1 Ba2 116.41(2) . 1_556 ?
As1 Ba1 Ba2 116.41(2) . 1_566 ?
As1 Ba1 Ba3 44.167(14) . . ?
As1 Ba1 Ba3 44.167(14) . 1_565 ?
As2 Ba1 Ba1 90.0 1_556 1_565 ?
As2 Ba1 Ba1 90.0 1_556 1_545 ?
As2 Ba1 Ba2 44.929(14) 1_556 1_566 ?
As2 Ba1 Ba2 44.929(14) 1_556 1_556 ?
As2 Ba1 Ba3 149.622(11) 1_556 . ?
As2 Ba1 Ba3 149.622(10) 1_556 1_565 ?
As2 Ba1 As1 157.07(3) 1_556 . ?
As3 Ba1 Ba1 130.619(14) 3_566 1_545 ?
As3 Ba1 Ba1 49.382(14) 3_566 1_565 ?
As3 Ba1 Ba1 130.619(14) 3_556 1_565 ?
As3 Ba1 Ba1 49.382(14) 3_556 1_545 ?
As3 Ba1 Ba2 153.04(2) 3_566 1_556 ?
As3 Ba1 Ba2 106.648(15) 3_566 1_566 ?
As3 Ba1 Ba2 106.648(15) 3_556 1_556 ?
As3 Ba1 Ba2 153.04(2) 3_556 1_566 ?
As3 Ba1 Ba3 44.842(18) 3_566 1_565 ?
As3 Ba1 Ba3 84.07(2) 3_556 1_565 ?
As3 Ba1 Ba3 84.073(19) 3_566 . ?
As3 Ba1 Ba3 44.842(18) 3_556 . ?
As3 Ba1 As1 88.99(2) 3_556 . ?
As3 Ba1 As1 88.99(2) 3_566 . ?
As3 Ba1 As2 108.17(3) 3_566 1_556 ?
As3 Ba1 As2 108.17(3) 3_556 1_556 ?
As3 Ba1 As3 81.24(3) 3_556 3_566 ?
As3 Ba1 As4 162.86(3) 3_556 3_666 ?
As3 Ba1 As4 96.599(19) 3_556 3_656 ?
As3 Ba1 As4 162.86(3) 3_566 3_656 ?
As3 Ba1 As4 96.599(19) 3_566 3_666 ?
As4 Ba1 Ba1 130.214(13) 3_656 1_565 ?
As4 Ba1 Ba1 49.786(14) 3_666 1_565 ?
As4 Ba1 Ba1 130.214(14) 3_666 1_545 ?
As4 Ba1 Ba1 49.786(13) 3_656 1_545 ?
As4 Ba1 Ba2 43.792(18) 3_666 1_566 ?
As4 Ba1 Ba2 43.792(18) 3_656 1_556 ?
As4 Ba1 Ba2 82.992(19) 3_666 1_556 ?
As4 Ba1 Ba2 82.992(19) 3_656 1_566 ?
As4 Ba1 Ba3 82.543(18) 3_666 1_565 ?
As4 Ba1 Ba3 118.10(2) 3_666 . ?
As4 Ba1 Ba3 118.10(2) 3_656 1_565 ?
As4 Ba1 Ba3 82.543(18) 3_656 . ?
As4 Ba1 As1 73.93(2) 3_666 . ?
As4 Ba1 As1 73.93(2) 3_656 . ?
As4 Ba1 As2 88.71(2) 3_666 1_556 ?
As4 Ba1 As2 88.71(2) 3_656 1_556 ?
As4 Ba1 As4 80.43(3) 3_666 3_656 ?
Ba2 Ba2 Ba2 180.0 1_565 1_545 ?
In2 Ba2 Ba2 123.976(7) 3_665 1_545 ?
In2 Ba2 Ba2 123.976(7) 1_545 1_565 ?
In2 Ba2 Ba2 56.024(7) 3_655 1_545 ?
In2 Ba2 Ba2 56.024(7) 1_545 1_545 ?
In2 Ba2 Ba2 123.976(7) . 1_545 ?
In2 Ba2 Ba2 123.976(7) 3_655 1_565 ?
In2 Ba2 Ba2 56.024(7) 3_665 1_565 ?
In2 Ba2 Ba2 56.024(7) . 1_565 ?
In2 Ba2 In2 180.0 3_665 1_545 ?
In2 Ba2 In2 67.953(14) . 1_545 ?
In2 Ba2 In2 112.048(14) 3_655 1_545 ?
In2 Ba2 In2 180.000(19) . 3_655 ?
In2 Ba2 In2 67.952(14) 3_655 3_665 ?
In2 Ba2 In2 112.047(14) . 3_665 ?
As2 Ba2 Ba2 48.896(12) 1_545 1_545 ?
As2 Ba2 Ba2 131.104(12) 3_655 1_565 ?
As2 Ba2 Ba2 131.104(12) 3_665 1_545 ?
As2 Ba2 Ba2 48.896(12) 3_655 1_545 ?
As2 Ba2 Ba2 48.896(12) . 1_565 ?
As2 Ba2 Ba2 48.896(12) 3_665 1_565 ?
As2 Ba2 Ba2 131.104(12) 1_545 1_565 ?
As2 Ba2 Ba2 131.104(12) . 1_545 ?
As2 Ba2 In2 44.59(2) 1_545 1_545 ?
As2 Ba2 In2 135.41(2) 1_545 3_665 ?
As2 Ba2 In2 88.699(17) . 3_665 ?
As2 Ba2 In2 88.699(17) 3_655 1_545 ?
As2 Ba2 In2 88.699(17) 3_665 . ?
As2 Ba2 In2 88.699(17) 1_545 3_655 ?
As2 Ba2 In2 44.59(2) 3_665 3_665 ?
As2 Ba2 In2 44.59(2) 3_655 3_655 ?
As2 Ba2 In2 91.301(17) 3_655 3_665 ?
As2 Ba2 In2 44.59(2) . . ?
As2 Ba2 In2 91.301(17) 1_545 . ?
As2 Ba2 In2 91.301(17) 3_665 3_655 ?
As2 Ba2 In2 135.41(2) 3_665 1_545 ?
As2 Ba2 In2 135.41(2) . 3_655 ?
As2 Ba2 In2 135.41(2) 3_655 . ?
As2 Ba2 In2 91.301(17) . 1_545 ?
As2 Ba2 As2 97.79(2) 1_545 3_655 ?
As2 Ba2 As2 82.21(2) 3_665 3_655 ?
As2 Ba2 As2 82.21(2) 1_545 . ?
As2 Ba2 As2 180.00(3) 3_665 1_545 ?
As2 Ba2 As2 97.79(2) 3_665 . ?
As2 Ba2 As2 180.0 3_655 . ?
As4 Ba2 Ba2 90.0 . 1_565 ?
As4 Ba2 Ba2 90.0 . 1_545 ?
As4 Ba2 Ba2 90.0 3_655 1_545 ?
As4 Ba2 Ba2 90.0 3_655 1_565 ?
As4 Ba2 In2 43.869(14) . 1_545 ?
As4 Ba2 In2 43.869(14) 3_655 3_655 ?
As4 Ba2 In2 136.131(14) 3_655 1_545 ?
As4 Ba2 In2 43.869(14) 3_655 3_665 ?
As4 Ba2 In2 136.131(14) . 3_655 ?
As4 Ba2 In2 136.131(14) 3_655 . ?
As4 Ba2 In2 43.869(14) . . ?
As4 Ba2 In2 136.131(14) . 3_665 ?
As4 Ba2 As2 92.91(2) . 3_665 ?
As4 Ba2 As2 87.09(2) . 1_545 ?
As4 Ba2 As2 87.09(2) 3_655 3_665 ?
As4 Ba2 As2 92.91(2) 3_655 . ?
As4 Ba2 As2 92.91(2) . 3_655 ?
As4 Ba2 As2 87.09(2) . . ?
As4 Ba2 As2 92.91(2) 3_655 1_545 ?
As4 Ba2 As2 87.09(2) 3_655 3_655 ?
As4 Ba2 As4 180.00(3) 3_655 . ?
In1 Ba3 In1 112.088(13) 1_545 3_556 ?
In1 Ba3 In1 180.0 . 3_556 ?
In1 Ba3 In1 67.912(13) 3_566 3_556 ?
In1 Ba3 In1 67.912(13) . 1_545 ?
In1 Ba3 In1 180.0 3_566 1_545 ?
In1 Ba3 In1 112.088(13) . 3_566 ?
In1 Ba3 In4 118.367(13) 1_545 3_556 ?
In1 Ba3 In4 118.366(13) 3_556 . ?
In1 Ba3 In4 61.633(13) 3_566 3_556 ?
In1 Ba3 In4 61.634(13) . . ?
In1 Ba3 In4 118.367(13) . 3_556 ?
In1 Ba3 In4 118.366(13) 3_566 . ?
In1 Ba3 In4 61.634(13) 1_545 . ?
In1 Ba3 In4 61.633(13) 3_556 3_556 ?
In4 Ba3 In4 180.0 . 3_556 ?
As1 Ba3 In1 136.64(2) 3_556 . ?
As1 Ba3 In1 91.057(18) . 1_545 ?
As1 Ba3 In1 88.942(18) 3_556 1_545 ?
As1 Ba3 In1 91.058(18) 1_545 . ?
As1 Ba3 In1 43.36(2) 3_566 3_566 ?
As1 Ba3 In1 136.64(2) 3_566 1_545 ?
As1 Ba3 In1 43.36(2) . . ?
As1 Ba3 In1 88.942(18) 3_566 . ?
As1 Ba3 In1 136.64(2) . 3_556 ?
As1 Ba3 In1 91.058(18) 3_556 3_566 ?
As1 Ba3 In1 43.36(2) 3_556 3_556 ?
As1 Ba3 In1 136.64(2) 1_545 3_566 ?
As1 Ba3 In1 91.058(18) 3_566 3_556 ?
As1 Ba3 In1 88.942(18) 1_545 3_556 ?
As1 Ba3 In1 43.36(2) 1_545 1_545 ?
As1 Ba3 In1 88.943(18) . 3_566 ?
As1 Ba3 In4 41.860(12) . . ?
As1 Ba3 In4 41.860(12) 3_556 3_556 ?
As1 Ba3 In4 138.140(13) 1_545 3_556 ?
As1 Ba3 In4 138.140(12) 3_556 . ?
As1 Ba3 In4 41.860(13) 3_566 3_556 ?
As1 Ba3 In4 41.860(13) 1_545 . ?
As1 Ba3 In4 138.140(12) . 3_556 ?
As1 Ba3 In4 138.140(13) 3_566 . ?
As1 Ba3 As1 83.72(2) 3_556 3_566 ?
As1 Ba3 As1 96.28(2) . 3_566 ?
As1 Ba3 As1 180.0 . 3_556 ?
As1 Ba3 As1 83.72(2) . 1_545 ?
As1 Ba3 As1 96.28(2) 3_556 1_545 ?
As1 Ba3 As1 180.0 3_566 1_545 ?
As1 Ba3 As3 86.45(2) 3_566 3_556 ?
As1 Ba3 As3 93.55(2) . 3_556 ?
As1 Ba3 As3 86.45(2) . . ?
As1 Ba3 As3 93.55(2) 3_556 . ?
As1 Ba3 As3 86.45(2) 3_556 3_556 ?
As1 Ba3 As3 93.55(2) 3_566 . ?
As1 Ba3 As3 86.45(2) 1_545 . ?
As1 Ba3 As3 93.55(2) 1_545 3_556 ?
As3 Ba3 In1 135.781(14) . 3_556 ?
As3 Ba3 In1 44.219(13) . 1_545 ?
As3 Ba3 In1 135.781(14) . 3_566 ?
As3 Ba3 In1 135.782(13) 3_556 1_545 ?
As3 Ba3 In1 44.218(14) 3_556 3_556 ?
As3 Ba3 In1 135.781(14) 3_556 . ?
As3 Ba3 In1 44.218(14) 3_556 3_566 ?
As3 Ba3 In1 44.219(13) . . ?
As3 Ba3 In4 85.28(2) . . ?
As3 Ba3 In4 85.28(2) 3_556 3_556 ?
As3 Ba3 In4 94.72(2) 3_556 . ?
As3 Ba3 In4 94.72(2) . 3_556 ?
As3 Ba3 As3 180.0 . 3_556 ?
Ba3 In1 Ba3 67.913(14) 1_565 . ?
In2 In1 Ba3 144.290(10) . . ?
In2 In1 Ba3 144.290(10) . 1_565 ?
In2 In1 As3 104.95(3) . 1_565 ?
In2 In1 As3 104.95(3) . . ?
As1 In1 Ba3 55.739(19) . . ?
As1 In1 Ba3 55.739(19) . 1_565 ?
As1 In1 In2 120.96(4) . . ?
As1 In1 As3 110.33(3) . . ?
As1 In1 As3 110.33(3) . 1_565 ?
As3 In1 Ba3 108.98(3) . 1_565 ?
As3 In1 Ba3 56.33(2) 1_565 1_565 ?
As3 In1 Ba3 56.33(2) . . ?
As3 In1 Ba3 108.98(3) 1_565 . ?
As3 In1 As3 103.88(4) 1_565 . ?
Ba2 In2 Ba2 67.953(14) . 1_565 ?
In1 In2 Ba2 132.251(18) . . ?
In1 In2 Ba2 132.251(18) . 1_565 ?
In1 In2 As2 95.87(3) . . ?
As2 In2 Ba2 56.523(19) . 1_565 ?
As2 In2 Ba2 56.523(19) . . ?
As4 In2 Ba2 55.28(2) 1_565 1_565 ?
As4 In2 Ba2 108.68(3) 1_565 . ?
As4 In2 Ba2 55.28(2) . . ?
As4 In2 Ba2 108.68(3) . 1_565 ?
As4 In2 In1 117.71(3) 1_565 . ?
As4 In2 In1 117.70(3) . . ?
As4 In2 As2 109.74(3) . . ?
As4 In2 As2 109.74(3) 1_565 . ?
As4 In2 As4 105.53(4) 1_565 . ?
As2 In3 In3 111.13(3) 1_545 3 ?
As2 In3 In3 111.13(3) . 3 ?
As2 In3 As2 104.06(4) . 1_545 ?
As3 In3 In3 111.28(4) . 3 ?
As3 In3 As2 109.49(3) . 1_545 ?
As3 In3 As2 109.49(3) . . ?
In4 In4 Ba3 135.56(4) 3_656 . ?
As1 In4 Ba3 52.59(2) . . ?
As1 In4 Ba3 52.59(2) 1_545 . ?
As1 In4 In4 115.67(3) 1_545 3_656 ?
As1 In4 In4 115.67(3) . 3_656 ?
As1 In4 As1 105.18(4) 1_545 . ?
As4 In4 Ba3 102.90(3) 3_656 . ?
As4 In4 In4 121.53(4) 3_656 3_656 ?
As4 In4 As1 97.84(3) 3_656 . ?
As4 In4 As1 97.84(3) 3_656 1_545 ?
Ba3 As1 Ba1 87.89(2) . . ?
Ba3 As1 Ba1 87.89(2) 1_565 . ?
Ba3 As1 Ba3 83.72(2) . 1_565 ?
In1 As1 Ba1 164.90(4) . . ?
In1 As1 Ba3 80.90(2) . . ?
In1 As1 Ba3 80.90(2) . 1_565 ?
In1 As1 In4 97.49(3) . 1_565 ?
In1 As1 In4 97.49(3) . . ?
In4 As1 Ba1 91.65(3) 1_565 . ?
In4 As1 Ba1 91.65(3) . . ?
In4 As1 Ba3 85.548(15) 1_565 1_565 ?
In4 As1 Ba3 169.27(3) . 1_565 ?
In4 As1 Ba3 169.27(3) 1_565 . ?
In4 As1 Ba3 85.548(15) . . ?
In4 As1 In4 105.18(4) . 1_565 ?
Ba2 As2 Ba1 88.17(2) 1_565 1_554 ?
Ba2 As2 Ba1 88.17(2) . 1_554 ?
Ba2 As2 Ba2 82.21(2) 1_565 . ?
In2 As2 Ba1 162.74(4) . 1_554 ?
In2 As2 Ba2 78.88(2) . 1_565 ?
In2 As2 Ba2 78.88(2) . . ?
In3 As2 Ba1 93.23(3) . 1_554 ?
In3 As2 Ba1 93.23(3) 1_565 1_554 ?
In3 As2 Ba2 86.832(15) 1_565 1_565 ?
In3 As2 Ba2 86.833(15) . . ?
In3 As2 Ba2 168.91(3) . 1_565 ?
In3 As2 Ba2 168.90(3) 1_565 . ?
In3 As2 In2 97.36(3) 1_565 . ?
In3 As2 In2 97.36(3) . . ?
In3 As2 In3 104.06(4) 1_565 . ?
Ba1 As3 Ba1 81.24(3) 3_556 3_566 ?
Ba3 As3 Ba1 89.54(2) . 3_566 ?
Ba3 As3 Ba1 89.54(2) . 3_556 ?
In1 As3 Ba1 86.144(17) . 3_566 ?
In1 As3 Ba1 163.32(4) . 3_556 ?
In1 As3 Ba1 163.32(4) 1_545 3_566 ?
In1 As3 Ba1 86.144(17) 1_545 3_556 ?
In1 As3 Ba3 79.45(3) 1_545 . ?
In1 As3 Ba3 79.45(3) . . ?
In1 As3 In1 103.88(4) . 1_545 ?
In3 As3 Ba1 92.54(3) . 3_566 ?
In3 As3 Ba1 92.54(3) . 3_556 ?
In3 As3 Ba3 177.26(4) . . ?
In3 As3 In1 98.90(3) . 1_545 ?
In3 As3 In1 98.90(3) . . ?
Ba1 As4 Ba1 80.43(3) 3_666 3_656 ?
Ba2 As4 Ba1 90.19(2) . 3_666 ?
Ba2 As4 Ba1 90.19(2) . 3_656 ?
In2 As4 Ba1 163.82(4) . 3_656 ?
In2 As4 Ba1 86.121(17) . 3_666 ?
In2 As4 Ba1 86.121(17) 1_545 3_656 ?
In2 As4 Ba1 163.82(4) 1_545 3_666 ?
In2 As4 Ba2 80.85(3) 1_545 . ?
In2 As4 Ba2 80.85(3) . . ?
In2 As4 In2 105.53(4) 1_545 . ?
In4 As4 Ba1 94.24(3) 3_656 3_656 ?
In4 As4 Ba1 94.24(3) 3_656 3_666 ?
In4 As4 Ba2 174.19(4) 3_656 . ?
In4 As4 In2 95.69(3) 3_656 1_545 ?
In4 As4 In2 95.69(3) 3_656 . ?
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 Ba1 4.3005(5) 1_545 ?
Ba1 Ba1 4.3005(5) 1_565 ?
Ba1 Ba2 4.6288(6) 1_556 ?
Ba1 Ba2 4.6288(6) 1_566 ?
Ba1 Ba3 4.6215(6) . ?
Ba1 Ba3 4.6215(6) 1_565 ?
Ba1 As1 3.4340(12) . ?
Ba1 As2 3.3818(12) 1_556 ?
Ba1 As3 3.3029(9) 3_556 ?
Ba1 As3 3.3029(9) 3_566 ?
Ba1 As4 3.3304(9) 3_656 ?
Ba1 As4 3.3304(9) 3_666 ?
Ba2 Ba2 4.3005(5) 1_545 ?
Ba2 Ba2 4.3005(5) 1_565 ?
Ba2 In2 3.8476(6) 1_545 ?
Ba2 In2 3.8476(6) 3_665 ?
Ba2 In2 3.8476(6) 3_655 ?
Ba2 In2 3.8476(6) . ?
Ba2 As2 3.2707(8) . ?
Ba2 As2 3.2707(8) 1_545 ?
Ba2 As2 3.2707(8) 3_665 ?
Ba2 As2 3.2707(8) 3_655 ?
Ba2 As4 3.2034(10) 3_655 ?
Ba2 As4 3.2034(10) . ?
Ba3 In1 3.8497(6) 3_556 ?
Ba3 In1 3.8497(6) 1_545 ?
Ba3 In1 3.8497(6) 3_566 ?
Ba3 In1 3.8496(6) . ?
Ba3 In4 4.0443(8) 3_556 ?
Ba3 In4 4.0443(8) . ?
Ba3 As1 3.2222(8) . ?
Ba3 As1 3.2222(8) 3_566 ?
Ba3 As1 3.2222(8) 1_545 ?
Ba3 As1 3.2222(8) 3_556 ?
Ba3 As3 3.2590(10) . ?
Ba3 As3 3.2590(10) 3_556 ?
In1 In2 2.7206(10) . ?
In1 As1 2.6769(12) . ?
In1 As3 2.7309(8) 1_565 ?
In1 As3 2.7309(8) . ?
In2 As2 2.7530(12) . ?
In2 As4 2.7008(7) . ?
In2 As4 2.7008(7) 1_565 ?
In3 In3 2.8545(14) 3 ?
In3 As2 2.7275(8) . ?
In3 As2 2.7276(8) 1_545 ?
In3 As3 2.7248(12) . ?
In4 In4 2.7975(14) 3_656 ?
In4 As1 2.7070(8) . ?
In4 As1 2.7070(8) 1_545 ?
In4 As4 2.6906(12) 3_656 ?
