#------------------------------------------------------------------------------
#$Date: 2020-03-26 01:38:50 +0200 (Thu, 26 Mar 2020) $
#$Revision: 249709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134542.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_4134542
loop_
_publ_author_name
'Liu, Yong'
'Zhang, Jiaxu'
'Han, Bing'
'Wang, Xiang'
'Wang, Zhiqiang'
'Xue, Chaozhuang'
'Bian, Guoqing'
'Hu, Dandan'
'Zhou, Rui'
'Li, Dong-Sheng'
'Wang, Zhenxing'
'Ouyang, Zhongwen'
'Li, Mingde'
'Wu, Tao'
_publ_section_title
;
 New Insights into Mn-Mn Coupling Interaction-Directed Photoluminescence
 Quenching Mechanism in Mn²⁺-Doped Semiconductors.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00156
_journal_year                    2020
_chemical_formula_moiety         'In16 Mn4 S43 Sb6'
_chemical_formula_sum            'In16 Mn4 S43 Sb6'
_chemical_formula_weight         4166.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.4300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.053(2)
_cell_length_b                   24.7960(14)
_cell_length_c                   37.323(2)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    120
_cell_measurement_theta_max      15.8595
_cell_measurement_theta_min      2.2572
_cell_volume                     34254(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'φ and ω scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60467
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        15.892
_diffrn_reflns_theta_max         15.892
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       decahedral
_exptl_crystal_F_000             15024.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.630
_exptl_transmission_factor_min   0.505
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     870
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0446
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5904
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00156_si_003.cif
_cod_data_source_block           MCOF-7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi-scan ' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4134542
_shelx_shelxl_version_number     2014/7
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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_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
In1 In 0.41241(5) 0.63220(8) 0.37522(5) 0.0604(7) Uani 1 1 d . U . . .
Sb1 Sb 0.43049(5) 0.67905(8) 0.47326(5) 0.0699(7) Uani 1 1 d . U . . .
Mn1 Mn 0.29980(9) 0.73494(13) 0.22600(9) 0.0410(11) Uani 1 1 d . U . . .
S1 S 0.30815(16) 0.6542(2) 0.19344(17) 0.0386(18) Uani 1 1 d . U . . .
In2 In 0.39737(5) 0.72138(7) 0.28788(5) 0.0574(7) Uani 1 1 d . U . . .
Sb2 Sb 0.41934(7) 1.00312(10) 0.11189(8) 0.1301(11) Uani 1 1 d . U . . .
Mn2 Mn 0.28934(9) 0.57678(13) 0.22249(9) 0.0355(11) Uani 1 1 d . U . . .
S2 S 0.22611(17) 0.5852(3) 0.22323(17) 0.050(2) Uani 1 1 d . U . . .
In3 In 0.38831(5) 0.55947(7) 0.28243(5) 0.0465(6) Uani 1 1 d . U . . .
Sb3 Sb 0.03540(5) 0.68749(9) 0.13473(6) 0.0804(8) Uani 1 1 d . U . . .
Mn3 Mn 0.37074(9) 0.64453(14) 0.19197(9) 0.0409(11) Uani 1 1 d . U . . .
S3 S 0.15616(18) 0.6805(3) 0.26007(19) 0.068(2) Uani 1 1 d . U . . .
In4 In 0.31570(5) 0.64918(7) 0.31924(5) 0.0481(6) Uani 1 1 d . U . . .
Sb4 Sb -0.03860(7) 0.60734(10) 0.08479(7) 0.1318(11) Uani 1 1 d . U . . .
Mn4 Mn 0.27243(9) 0.66019(14) 0.13144(9) 0.0410(11) Uani 1 1 d . U . . .
S4 S 0.29564(18) 0.4931(2) 0.19145(17) 0.049(2) Uani 1 1 d . U . . .
S5 S 0.38093(17) 0.5651(3) 0.15847(17) 0.050(2) Uani 1 1 d . U . . .
Sb5 Sb 0.47195(7) 0.24762(9) 0.05837(6) 0.1033(9) Uani 1 1 d . U . . .
In5 In 0.21931(5) 0.66950(7) 0.25722(5) 0.0498(7) Uani 1 1 d . U . . .
S6 S 0.39317(18) 0.7205(3) 0.16276(19) 0.060(2) Uani 1 1 d . U . . .
Sb6 Sb 0.39734(6) 0.34756(9) 0.05893(6) 0.0909(8) Uani 1 1 d . U . . .
In6 In 0.35972(5) 0.48579(7) 0.18821(5) 0.0559(7) Uani 1 1 d . U . . .
In7 In 0.38337(5) 0.80308(8) 0.19589(6) 0.0701(7) Uani 1 1 d . U . . .
S7 S 0.4029(2) 0.8807(3) 0.1666(3) 0.108(3) Uani 1 1 d . U . . .
In8 In 0.32761(6) 0.41914(8) 0.09244(5) 0.0775(8) Uani 1 1 d . U . . .
S8 S 0.3194(2) 0.8139(3) 0.1981(2) 0.066(2) Uani 1 1 d . U . . .
In9 In 0.34240(5) 0.56966(8) 0.09504(5) 0.0597(7) Uani 1 1 d . U . . .
S9 S 0.36257(19) 0.6460(3) 0.0643(2) 0.072(2) Uani 1 1 d . U . . .
S11 S 0.28999(18) 0.7359(3) 0.09925(18) 0.054(2) Uani 1 1 d . U . . .
In11 In 0.18941(5) 0.59424(8) 0.15992(5) 0.0591(7) Uani 1 1 d . U . . .
S10 S 0.23770(18) 0.7507(2) 0.22794(18) 0.049(2) Uani 1 1 d . U . . .
In10 In 0.25826(5) 0.50077(7) 0.12761(5) 0.0599(7) Uani 1 1 d . U . . .
S12 S 0.2199(2) 0.8340(3) 0.1333(2) 0.073(2) Uani 1 1 d . U . . .
In12 In 0.12378(5) 0.68778(9) 0.19552(5) 0.0729(8) Uani 1 1 d . U . . .
S13 S 0.13798(19) 0.7653(3) 0.1614(2) 0.070(2) Uani 1 1 d . U . . .
In13 In 0.35485(5) 0.72547(8) 0.09904(6) 0.0685(7) Uani 1 1 d . U . . .
S15 S 0.27737(17) 0.5799(3) 0.09567(18) 0.053(2) Uani 1 1 d . U . . .
In15 In 0.28315(5) 0.81990(8) 0.13298(6) 0.0687(7) Uani 1 1 d . U . . .
S14 S 0.20881(17) 0.6719(3) 0.12747(17) 0.050(2) Uani 1 1 d . U . . .
In14 In 0.20145(5) 0.75481(7) 0.16245(5) 0.0573(7) Uani 1 1 d . U . . .
S16 S 0.3500(2) 0.4909(3) 0.0592(2) 0.076(2) Uani 1 1 d . U . . .
In16 In 0.36549(7) 0.87731(9) 0.10336(7) 0.0997(9) Uani 1 1 d . U . . .
S18 S 0.3019(2) 0.8958(3) 0.1017(2) 0.098(3) Uani 1 1 d . U . . .
S17 S 0.3758(2) 0.7993(3) 0.0676(2) 0.088(3) Uani 1 1 d . U . . .
S19 S 0.4188(2) 0.7989(3) 0.2591(2) 0.074(2) Uani 1 1 d . U . . .
S20 S 0.33365(18) 0.7316(2) 0.28980(17) 0.049(2) Uani 1 1 d . U . . .
S21 S 0.25223(18) 0.6583(3) 0.32038(18) 0.057(2) Uani 1 1 d . U . . .
S22 S 0.32430(17) 0.5660(2) 0.28497(17) 0.0426(19) Uani 1 1 d . U . . .
S23 S 0.39795(19) 0.4772(3) 0.24986(17) 0.059(2) Uani 1 1 d . U . . .
S24 S 0.3692(2) 0.4056(3) 0.1530(2) 0.093(3) Uani 1 1 d . U . . .
S25 S 0.40897(17) 0.6404(2) 0.25332(17) 0.0476(19) Uani 1 1 d . U . . .
S26 S 0.35053(18) 0.6388(3) 0.38218(17) 0.057(2) Uani 1 1 d . U . . .
S27 S 0.4316(2) 0.7177(3) 0.35131(19) 0.075(2) Uani 1 1 d . U . . .
S28 S 0.42709(18) 0.5519(3) 0.34412(18) 0.063(2) Uani 1 1 d . U . . .
S30 S 0.12647(19) 0.6022(3) 0.1637(2) 0.077(2) Uani 1 1 d . U . . .
S29 S 0.3965(3) 1.0903(4) 0.0827(4) 0.195(6) Uani 1 1 d . U . . .
S31 S 0.19501(19) 0.5116(3) 0.12700(19) 0.068(2) Uani 1 1 d . U . . .
S32 S 0.2639(2) 0.4194(3) 0.0942(2) 0.081(3) Uani 1 1 d . U . . .
S33 S 0.3341(2) 0.3370(3) 0.0569(2) 0.087(3) Uani 1 1 d . U . . .
S36 S 0.4523(2) 0.6141(3) 0.43652(19) 0.076(2) Uani 1 1 d . U . . .
S35 S -0.0206(4) 0.6519(6) 0.1441(3) 0.207(6) Uani 1 1 d . U . . .
S34 S 0.3867(3) 0.9461(4) 0.0658(3) 0.144(4) Uani 1 1 d . U . . .
S37 S 0.0607(2) 0.7038(4) 0.1987(2) 0.097(3) Uani 1 1 d . U . . .
S40 S 0.4052(3) 0.2531(3) 0.0491(3) 0.115(3) Uani 1 1 d . U . . .
S41 S 0.4856(2) 0.6792(4) 0.5196(2) 0.115(3) Uani 1 1 d . U . . .
S43 S 0.3938(3) 0.6152(4) 0.4989(3) 0.135(4) Uani 1 1 d . U . . .
S42 S 0.0106(4) 0.7709(5) 0.1188(3) 0.212(6) Uani 1 1 d . U . . .
S39 S -0.0240(3) 0.5113(4) 0.0917(4) 0.182(5) Uani 1 1 d . U . . .
S38 S 0.4823(3) 0.1560(3) 0.0377(3) 0.131(4) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
S26 In1 S28 116.1(2) . . ?
S26 In1 S27 110.8(3) . . ?
S28 In1 S27 114.2(3) . . ?
S26 In1 S36 108.3(2) . . ?
S28 In1 S36 97.7(2) . . ?
S27 In1 S36 108.7(2) . . ?
S36 Sb1 S41 93.1(3) . . ?
S36 Sb1 S43 95.4(3) . . ?
S41 Sb1 S43 101.6(4) . . ?
S1 Mn1 S10 113.3(2) . . ?
S1 Mn1 S8 111.6(3) . . ?
S10 Mn1 S8 106.5(3) . . ?
S1 Mn1 S20 111.4(2) . . ?
S10 Mn1 S20 106.0(3) . . ?
S8 Mn1 S20 107.6(3) . . ?
Mn2 S1 Mn4 108.9(3) . . ?
Mn2 S1 Mn1 110.5(3) . . ?
Mn4 S1 Mn1 108.9(3) . . ?
Mn2 S1 Mn3 109.4(3) . . ?
Mn4 S1 Mn3 109.0(3) . . ?
Mn1 S1 Mn3 110.0(3) . . ?
S27 In2 S19 107.6(3) . . ?
S27 In2 S20 106.5(2) . . ?
S19 In2 S20 111.4(2) . . ?
S27 In2 S25 110.9(2) . . ?
S19 In2 S25 107.0(2) . . ?
S20 In2 S25 113.3(2) . . ?
S34 Sb2 S39 100.2(4) . 3 ?
S34 Sb2 S29 97.6(4) . . ?
S39 Sb2 S29 92.1(4) 3 . ?
S34 Sb2 Sb4 117.2(2) . 3 ?
S39 Sb2 Sb4 47.2(3) 3 3 ?
S29 Sb2 Sb4 48.2(3) . 3 ?
S1 Mn2 S4 113.5(2) . . ?
S1 Mn2 S22 111.7(2) . . ?
S4 Mn2 S22 105.9(2) . . ?
S1 Mn2 S2 109.8(2) . . ?
S4 Mn2 S2 106.8(2) . . ?
S22 Mn2 S2 108.9(2) . . ?
Mn2 S2 In11 109.9(3) . . ?
Mn2 S2 In5 107.4(3) . . ?
In11 S2 In5 108.1(2) . . ?
S28 In3 S23 106.1(2) . . ?
S28 In3 S22 110.8(2) . . ?
S23 In3 S22 109.8(2) . . ?
S28 In3 S25 106.9(2) . . ?
S23 In3 S25 110.8(2) . . ?
S22 In3 S25 112.2(2) . . ?
S42 Sb3 S37 98.8(3) . . ?
S42 Sb3 S35 92.4(6) . . ?
S37 Sb3 S35 94.7(4) . . ?
S1 Mn3 S5 111.9(2) . . ?
S1 Mn3 S25 111.4(2) . . ?
S5 Mn3 S25 108.9(2) . . ?
S1 Mn3 S6 112.7(2) . . ?
S5 Mn3 S6 106.6(3) . . ?
S25 Mn3 S6 105.2(2) . . ?
In12 S3 In5 103.9(3) . . ?
S26 In4 S21 108.3(2) . . ?
S26 In4 S22 107.6(2) . . ?
S21 In4 S22 109.6(2) . . ?
S26 In4 S20 111.7(2) . . ?
S21 In4 S20 107.8(2) . . ?
S22 In4 S20 111.8(2) . . ?
S38 Sb4 S35 111.5(4) 3_455 . ?
S38 Sb4 S39 117.3(4) 3_455 . ?
S35 Sb4 S39 109.8(5) . . ?
S38 Sb4 S29 123.7(4) 3_455 3_445 ?
S35 Sb4 S29 100.0(5) . 3_445 ?
S39 Sb4 S29 92.1(3) . 3_445 ?
S38 Sb4 Sb2 151.0(3) 3_455 3_445 ?
S35 Sb4 Sb2 97.5(3) . 3_445 ?
S39 Sb4 Sb2 47.4(3) . 3_445 ?
S29 Sb4 Sb2 48.1(3) 3_445 3_445 ?
S1 Mn4 S11 111.7(2) . . ?
S1 Mn4 S14 113.8(2) . . ?
S11 Mn4 S14 105.5(3) . . ?
S1 Mn4 S15 112.4(2) . . ?
S11 Mn4 S15 107.4(3) . . ?
S14 Mn4 S15 105.7(2) . . ?
Mn2 S4 In6 107.2(2) . . ?
Mn2 S4 In10 107.2(2) . . ?
In6 S4 In10 108.1(2) . . ?
Mn3 S5 In9 109.1(3) . . ?
Mn3 S5 In6 107.9(2) . . ?
In9 S5 In6 106.3(2) . . ?
S41 Sb5 S42 101.8(4) 6_565 3_545 ?
S41 Sb5 S38 115.3(3) 6_565 . ?
S42 Sb5 S38 113.6(4) 3_545 . ?
S41 Sb5 S40 103.1(3) 6_565 . ?
S42 Sb5 S40 119.3(4) 3_545 . ?
S38 Sb5 S40 103.9(3) . . ?
S21 In5 S3 105.2(2) . . ?
S21 In5 S10 112.9(2) . . ?
S3 In5 S10 108.1(2) . . ?
S21 In5 S2 108.0(2) . . ?
S3 In5 S2 109.6(2) . . ?
S10 In5 S2 112.7(2) . . ?
Mn3 S6 In7 108.0(3) . . ?
Mn3 S6 In13 106.2(3) . . ?
In7 S6 In13 108.4(3) . . ?
S43 Sb6 S40 102.4(3) 6_565 . ?
S43 Sb6 S33 100.0(3) 6_565 . ?
S40 Sb6 S33 92.8(3) . . ?
S23 In6 S24 107.8(2) . . ?
S23 In6 S4 109.9(2) . . ?
S24 In6 S4 110.8(3) . . ?
S23 In6 S5 107.9(2) . . ?
S24 In6 S5 107.4(3) . . ?
S4 In6 S5 113.0(2) . . ?
S7 In7 S19 108.3(3) . . ?
S7 In7 S6 109.7(3) . . ?
S19 In7 S6 109.7(2) . . ?
S7 In7 S8 109.7(3) . . ?
S19 In7 S8 107.4(3) . . ?
S6 In7 S8 111.9(2) . . ?
In7 S7 In16 103.7(3) . . ?
S16 In8 S32 118.6(3) . . ?
S16 In8 S24 109.9(3) . . ?
S32 In8 S24 114.0(3) . . ?
S16 In8 S33 103.7(3) . . ?
S32 In8 S33 103.9(3) . . ?
S24 In8 S33 104.9(3) . . ?
Mn1 S8 In7 109.3(3) . . ?
Mn1 S8 In15 108.1(3) . . ?
In7 S8 In15 107.3(3) . . ?
S16 In9 S9 106.1(3) . . ?
S16 In9 S5 111.7(2) . . ?
S9 In9 S5 107.7(2) . . ?
S16 In9 S15 109.5(2) . . ?
S9 In9 S15 110.4(2) . . ?
S5 In9 S15 111.3(2) . . ?
In13 S9 In9 107.0(3) . . ?
Mn4 S11 In15 109.1(3) . . ?
Mn4 S11 In13 108.2(3) . . ?
In15 S11 In13 108.1(3) . . ?
S31 In11 S30 107.5(3) . . ?
S31 In11 S2 108.2(2) . . ?
S30 In11 S2 107.3(2) . . ?
S31 In11 S14 109.8(2) . . ?
S30 In11 S14 111.9(2) . . ?
S2 In11 S14 111.9(2) . . ?
Mn1 S10 In5 105.2(2) . . ?
Mn1 S10 In14 107.3(3) . . ?
In5 S10 In14 108.4(2) . . ?
S32 In10 S31 107.3(3) . . ?
S32 In10 S4 109.5(2) . . ?
S31 In10 S4 111.4(2) . . ?
S32 In10 S15 109.9(2) . . ?
S31 In10 S15 108.0(2) . . ?
S4 In10 S15 110.7(2) . . ?
In14 S12 In15 105.9(3) . . ?
S13 In12 S3 116.8(3) . . ?
S13 In12 S30 113.1(3) . . ?
S3 In12 S30 110.3(3) . . ?
S13 In12 S37 103.6(3) . . ?
S3 In12 S37 103.8(2) . . ?
S30 In12 S37 108.3(3) . . ?
In14 S13 In12 104.4(3) . . ?
S17 In13 S9 105.4(3) . . ?
S17 In13 S11 111.3(3) . . ?
S9 In13 S11 109.4(2) . . ?
S17 In13 S6 108.4(3) . . ?
S9 In13 S6 110.8(2) . . ?
S11 In13 S6 111.4(2) . . ?
Mn4 S15 In10 108.3(3) . . ?
Mn4 S15 In9 107.0(3) . . ?
In10 S15 In9 108.9(3) . . ?
S18 In15 S12 107.1(3) . . ?
S18 In15 S11 109.4(3) . . ?
S12 In15 S11 110.1(2) . . ?
S18 In15 S8 111.0(3) . . ?
S12 In15 S8 109.0(3) . . ?
S11 In15 S8 110.2(2) . . ?
Mn4 S14 In11 106.6(3) . . ?
Mn4 S14 In14 107.6(3) . . ?
In11 S14 In14 107.7(2) . . ?
S13 In14 S12 107.2(2) . . ?
S13 In14 S14 108.3(2) . . ?
S12 In14 S14 110.8(2) . . ?
S13 In14 S10 109.9(2) . . ?
S12 In14 S10 108.6(2) . . ?
S14 In14 S10 112.0(2) . . ?
In9 S16 In8 102.0(3) . . ?
S17 In16 S18 114.8(3) . . ?
S17 In16 S34 97.1(3) . . ?
S18 In16 S34 108.0(3) . . ?
S17 In16 S7 115.0(3) . . ?
S18 In16 S7 111.4(3) . . ?
S34 In16 S7 109.2(3) . . ?
In15 S18 In16 104.1(3) . . ?
In13 S17 In16 103.0(3) . . ?
In2 S19 In7 107.2(3) . . ?
Mn1 S20 In2 106.1(3) . . ?
Mn1 S20 In4 108.8(3) . . ?
In2 S20 In4 107.6(2) . . ?
In5 S21 In4 106.6(2) . . ?
Mn2 S22 In3 107.3(2) . . ?
Mn2 S22 In4 107.2(2) . . ?
In3 S22 In4 108.9(2) . . ?
In6 S23 In3 105.8(3) . . ?
In6 S24 In8 103.7(3) . . ?
Mn3 S25 In2 108.5(3) . . ?
Mn3 S25 In3 105.4(2) . . ?
In2 S25 In3 108.2(2) . . ?
In4 S26 In1 103.2(2) . . ?
In2 S27 In1 104.4(3) . . ?
In1 S28 In3 103.4(2) . . ?
In11 S30 In12 104.5(3) . . ?
Sb2 S29 Sb4 83.8(4) . 3 ?
In10 S31 In11 107.1(3) . . ?
In10 S32 In8 103.0(3) . . ?
Sb6 S33 In8 96.7(3) . . ?
Sb1 S36 In1 100.9(3) . . ?
Sb3 S35 Sb4 96.1(5) . . ?
Sb2 S34 In16 100.9(4) . . ?
Sb3 S37 In12 95.5(3) . . ?
Sb6 S40 Sb5 101.0(4) . . ?
Sb1 S41 Sb5 99.1(3) . 6_566 ?
Sb6 S43 Sb1 101.7(3) 6_566 . ?
Sb3 S42 Sb5 98.5(4) . 3_455 ?
Sb4 S39 Sb2 85.4(4) . 3_445 ?
Sb4 S38 Sb5 97.4(3) 3_545 . ?
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
In1 S26 2.434(7) . ?
In1 S28 2.435(7) . ?
In1 S27 2.474(7) . ?
In1 S36 2.475(7) . ?
Sb1 S36 2.384(8) . ?
Sb1 S41 2.389(8) . ?
Sb1 S43 2.448(9) . ?
Mn1 S1 2.401(6) . ?
Mn1 S10 2.413(7) . ?
Mn1 S8 2.415(7) . ?
Mn1 S20 2.432(7) . ?
S1 Mn2 2.394(7) . ?
S1 Mn4 2.401(7) . ?
S1 Mn3 2.407(7) . ?
In2 S27 2.424(7) . ?
In2 S19 2.432(7) . ?
In2 S20 2.456(7) . ?
In2 S25 2.481(6) . ?
Sb2 S34 2.346(10) . ?
Sb2 S39 2.450(11) 3 ?
Sb2 S29 2.484(11) . ?
Sb2 Sb4 3.319(3) 3 ?
Mn2 S4 2.415(7) . ?
Mn2 S22 2.416(7) . ?
Mn2 S2 2.421(7) . ?
S2 In11 2.460(6) . ?
S2 In5 2.490(7) . ?
In3 S28 2.437(6) . ?
In3 S23 2.445(6) . ?
In3 S22 2.465(6) . ?
In3 S25 2.494(6) . ?
Sb3 S42 2.295(11) . ?
Sb3 S37 2.391(8) . ?
Sb3 S35 2.406(12) . ?
Mn3 S5 2.412(7) . ?
Mn3 S25 2.413(7) . ?
Mn3 S6 2.429(7) . ?
S3 In12 2.445(7) . ?
S3 In5 2.445(7) . ?
In4 S26 2.428(7) . ?
In4 S21 2.436(7) . ?
In4 S22 2.487(6) . ?
In4 S20 2.490(6) . ?
Sb4 S38 2.415(10) 3_455 ?
Sb4 S35 2.426(13) . ?
Sb4 S39 2.445(11) . ?
Sb4 S29 2.488(11) 3_445 ?
Sb4 Sb2 3.319(3) 3_445 ?
Mn4 S11 2.406(7) . ?
Mn4 S14 2.409(7) . ?
Mn4 S15 2.428(7) . ?
S4 In6 2.476(7) . ?
S4 In10 2.482(7) . ?
S5 In9 2.481(6) . ?
S5 In6 2.484(7) . ?
Sb5 S41 2.451(8) 6_565 ?
Sb5 S42 2.458(10) 3_545 ?
Sb5 S38 2.460(8) . ?
Sb5 S40 2.486(10) . ?
In5 S21 2.415(7) . ?
In5 S10 2.468(6) . ?
S6 In7 2.465(7) . ?
S6 In13 2.487(7) . ?
Sb6 S43 2.397(9) 6_565 ?
Sb6 S40 2.401(8) . ?
Sb6 S33 2.404(9) . ?
In6 S23 2.429(7) . ?
In6 S24 2.457(7) . ?
In7 S7 2.414(8) . ?
In7 S19 2.433(8) . ?
In7 S8 2.472(7) . ?
S7 In16 2.459(9) . ?
In8 S16 2.433(8) . ?
In8 S32 2.440(8) . ?
In8 S24 2.463(8) . ?
In8 S33 2.475(7) . ?
S8 In15 2.505(8) . ?
In9 S16 2.423(7) . ?
In9 S9 2.427(7) . ?
In9 S15 2.493(7) . ?
S9 In13 2.414(7) . ?
S11 In15 2.478(7) . ?
S11 In13 2.483(7) . ?
In11 S31 2.424(7) . ?
In11 S30 2.439(7) . ?
In11 S14 2.478(7) . ?
S10 In14 2.515(7) . ?
In10 S32 2.408(7) . ?
In10 S31 2.417(7) . ?
In10 S15 2.491(7) . ?
S12 In14 2.427(7) . ?
S12 In15 2.437(7) . ?
In12 S13 2.436(7) . ?
In12 S30 2.447(8) . ?
In12 S37 2.461(8) . ?
S13 In14 2.420(7) . ?
In13 S17 2.407(7) . ?
In15 S18 2.408(7) . ?
S14 In14 2.485(7) . ?
In16 S17 2.432(8) . ?
In16 S18 2.450(9) . ?
In16 S34 2.459(9) . ?
S29 Sb4 2.488(11) 3 ?
S41 Sb5 2.450(8) 6_566 ?
S43 Sb6 2.397(9) 6_566 ?
S42 Sb5 2.458(10) 3_455 ?
S39 Sb2 2.451(11) 3_445 ?
S38 Sb4 2.415(10) 3_545 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.005 -0.011 20838 7616 ' '
