# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SrIn3Si4P9
_database_code_depnum_ccdc_archive 'CCDC 2124617'
loop_
_audit_author_name
_audit_author_address
'Ming-Shu Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            SrIn3Si4P9
_chemical_melting_point          'not measured'
_chemical_formula_moiety         SrIn3Si4P9
_chemical_formula_sum            'In6 P18 Si8 Sr2'
_chemical_formula_weight         1646.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.4702(3)
_cell_length_b                   12.4702(3)
_cell_length_c                   9.6358(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1498.42(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3591
_cell_measurement_theta_min      2.2940
_cell_measurement_theta_max      29.2570

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.649
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    9.348
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            4468
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.671
_diffrn_reflns_theta_max         29.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1625
_reflns_number_gt                1541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.670
_reflns_Friedel_fraction_max     0.810
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0421P)²+12.5005P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1625
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_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
Sr1 Sr 0.58245(10) 0.58245(10) 0.0000 0.0223(4) Uani 1 2 d S T P . .
In1 In 0.36148(7) 0.36148(7) 0.0000 0.0181(3) Uani 1 2 d S T P . .
In2 In 0.33536(6) 0.03096(7) 0.47024(8) 0.0119(2) Uani 1 1 d . . . . .
Si1 Si 0.2164(2) 0.1271(2) 0.1504(3) 0.0081(6) Uani 1 1 d . . . . .
Si2 Si 0.1041(2) 0.3818(2) 0.1626(3) 0.0016(5) Uiso 1 1 d . . . . .
P1 P 0.4671(2) 0.1829(2) 0.4672(3) 0.0108(5) Uani 1 1 d . . . . .
P2 P 0.3788(2) 0.0660(2) 0.0718(3) 0.0072(5) Uani 1 1 d . . . . .
P3 P 0.2583(2) 0.2996(2) 0.2114(3) 0.0125(6) Uani 1 1 d . . . . .
P4 P 0.1617(2) 0.0489(3) 0.3420(3) 0.0150(6) Uani 1 1 d . . . . .
P5 P 0.0900(2) 0.0900(2) 0.0000 0.0103(8) Uani 1 2 d S T P . .


_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
Sr1 P1 3.008(3) 8_665 ?
Sr1 P1 3.008(3) 2_664 ?
Sr1 P4 3.198(3) 5 ?
Sr1 P4 3.198(3) 4_554 ?
Sr1 P5 3.230(2) 4_554 ?
Sr1 P5 3.230(2) 3 ?
Sr1 P3 3.720(3) 8_665 ?
Sr1 P3 3.720(3) 2_664 ?
Sr1 In1 3.897(2) . ?
In1 P4 2.516(3) 4_554 ?
In1 P4 2.516(3) 5 ?
In1 P3 2.530(3) 7 ?
In1 P3 2.530(3) . ?
In2 P4 2.504(3) . ?
In2 P1 2.507(3) . ?
In2 P1 2.520(3) 3_545 ?
In2 P2 2.675(3) 3_545 ?
Si1 P5 2.191(4) . ?
Si1 P4 2.197(4) . ?
Si1 P3 2.291(4) . ?
Si1 P2 2.292(4) . ?
Si2 P1 2.217(4) 6_455 ?
Si2 P3 2.230(4) . ?
Si2 P2 2.309(4) 7 ?
Si2 P2 2.311(4) 5 ?
P1 Si2 2.217(4) 6 ?
P1 In2 2.520(3) 4_554 ?
P1 Sr1 3.008(3) 2_665 ?
P2 Si2 2.309(4) 7 ?
P2 Si2 2.311(4) 5_545 ?
P2 In2 2.675(3) 4_554 ?
P3 Sr1 3.720(3) 2_665 ?
P4 In1 2.516(3) 3_545 ?
P4 Sr1 3.198(3) 3_545 ?
P5 Si1 2.191(4) 7 ?
P5 Sr1 3.230(2) 4_454 ?
P5 Sr1 3.230(2) 3_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
P1 Sr1 P1 114.23(12) 8_665 2_664 ?
P1 Sr1 P4 158.20(9) 8_665 5 ?
P1 Sr1 P4 84.42(8) 2_664 5 ?
P1 Sr1 P4 84.42(8) 8_665 4_554 ?
P1 Sr1 P4 158.20(9) 2_664 4_554 ?
P4 Sr1 P4 80.09(12) 5 4_554 ?
P1 Sr1 P5 85.04(8) 8_665 4_554 ?
P1 Sr1 P5 125.11(7) 2_664 4_554 ?
P4 Sr1 P5 74.56(8) 5 4_554 ?
P4 Sr1 P5 64.97(6) 4_554 4_554 ?
P1 Sr1 P5 125.11(7) 8_665 3 ?
P1 Sr1 P5 85.04(8) 2_664 3 ?
P4 Sr1 P5 64.97(6) 5 3 ?
P4 Sr1 P5 74.56(8) 4_554 3 ?
P5 Sr1 P5 126.50(7) 4_554 3 ?
P1 Sr1 P3 69.28(7) 8_665 8_665 ?
P1 Sr1 P3 68.92(7) 2_664 8_665 ?
P4 Sr1 P3 130.80(7) 5 8_665 ?
P4 Sr1 P3 110.65(7) 4_554 8_665 ?
P5 Sr1 P3 154.33(8) 4_554 8_665 ?
P5 Sr1 P3 71.95(5) 3 8_665 ?
P1 Sr1 P3 68.92(7) 8_665 2_664 ?
P1 Sr1 P3 69.28(7) 2_664 2_664 ?
P4 Sr1 P3 110.65(7) 5 2_664 ?
P4 Sr1 P3 130.80(7) 4_554 2_664 ?
P5 Sr1 P3 71.95(5) 4_554 2_664 ?
P5 Sr1 P3 154.33(8) 3 2_664 ?
P3 Sr1 P3 97.85(10) 8_665 2_664 ?
P1 Sr1 In1 122.88(6) 8_665 . ?
P1 Sr1 In1 122.88(6) 2_664 . ?
P4 Sr1 In1 40.05(6) 5 . ?
P4 Sr1 In1 40.05(6) 4_554 . ?
P5 Sr1 In1 63.25(3) 4_554 . ?
P5 Sr1 In1 63.25(3) 3 . ?
P3 Sr1 In1 131.07(5) 8_665 . ?
P3 Sr1 In1 131.07(5) 2_664 . ?
P4 In1 P4 109.71(14) 4_554 5 ?
P4 In1 P3 120.57(9) 4_554 7 ?
P4 In1 P3 98.84(9) 5 7 ?
P4 In1 P3 98.84(9) 4_554 . ?
P4 In1 P3 120.57(9) 5 . ?
P3 In1 P3 109.77(14) 7 . ?
P4 In1 Sr1 54.85(7) 4_554 . ?
P4 In1 Sr1 54.85(7) 5 . ?
P3 In1 Sr1 125.12(7) 7 . ?
P3 In1 Sr1 125.12(7) . . ?
P4 In2 P1 119.56(10) . . ?
P4 In2 P1 114.61(9) . 3_545 ?
P1 In2 P1 108.00(11) . 3_545 ?
P4 In2 P2 101.39(10) . 3_545 ?
P1 In2 P2 103.19(9) . 3_545 ?
P1 In2 P2 108.78(9) 3_545 3_545 ?
P5 Si1 P4 103.80(16) . . ?
P5 Si1 P3 122.16(16) . . ?
P4 Si1 P3 105.77(15) . . ?
P5 Si1 P2 110.33(13) . . ?
P4 Si1 P2 113.86(16) . . ?
P3 Si1 P2 101.27(15) . . ?
P1 Si2 P3 112.78(15) 6_455 . ?
P1 Si2 P2 110.29(14) 6_455 7 ?
P3 Si2 P2 112.13(15) . 7 ?
P1 Si2 P2 113.50(15) 6_455 5 ?
P3 Si2 P2 111.33(15) . 5 ?
P2 Si2 P2 95.66(14) 7 5 ?
Si2 P1 In2 102.94(13) 6 . ?
Si2 P1 In2 102.53(13) 6 4_554 ?
In2 P1 In2 98.64(10) . 4_554 ?
Si2 P1 Sr1 117.22(13) 6 2_665 ?
In2 P1 Sr1 126.83(12) . 2_665 ?
In2 P1 Sr1 104.59(9) 4_554 2_665 ?
Si1 P2 Si2 105.60(14) . 7 ?
Si1 P2 Si2 112.97(15) . 5_545 ?
Si2 P2 Si2 105.47(14) 7 5_545 ?
Si1 P2 In2 107.29(12) . 4_554 ?
Si2 P2 In2 114.62(12) 7 4_554 ?
Si2 P2 In2 110.91(12) 5_545 4_554 ?
Si2 P3 Si1 100.43(15) . . ?
Si2 P3 In1 97.37(12) . . ?
Si1 P3 In1 101.28(13) . . ?
Si2 P3 Sr1 115.87(12) . 2_665 ?
Si1 P3 Sr1 133.24(13) . 2_665 ?
In1 P3 Sr1 102.11(10) . 2_665 ?
Si1 P4 In2 100.70(13) . . ?
Si1 P4 In1 98.72(13) . 3_545 ?
In2 P4 In1 100.96(12) . 3_545 ?
Si1 P4 Sr1 90.27(12) . 3_545 ?
In2 P4 Sr1 166.40(12) . 3_545 ?
In1 P4 Sr1 85.10(9) 3_545 3_545 ?
Si1 P5 Si1 97.7(2) . 7 ?
Si1 P5 Sr1 130.89(8) . 4_454 ?
Si1 P5 Sr1 89.54(7) 7 4_454 ?
Si1 P5 Sr1 89.54(7) . 3_545 ?
Si1 P5 Sr1 130.89(8) 7 3_545 ?
Sr1 P5 Sr1 121.17(12) 4_454 3_545 ?

_refine_diff_density_max         1.292
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.221

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CaIn3Si4P9
_database_code_depnum_ccdc_archive 'CCDC 2124618'
loop_
_audit_author_name
_audit_author_address
'Ming-Shu Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            CaIn3Si4P9
_chemical_melting_point          'not measured'
_chemical_formula_moiety         CaIn3Si4P9
_chemical_formula_sum            'Ca4 In12 P36 Si16'
_chemical_formula_weight         3102.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.2959(3)
_cell_length_b                   12.2959(3)
_cell_length_c                   9.7043(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1467.18(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6432
_cell_measurement_theta_min      2.3080
_cell_measurement_theta_max      29.1260

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    6.301
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6958
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         29.165
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1730
_reflns_number_gt                1609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.670
_reflns_Friedel_fraction_max     0.904
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1735P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1730
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_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_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
Ca1 Ca 0.5766(3) 0.5766(3) 0.0000 0.0274(12) Uani 1 2 d S T P . .
In1 In 0.33342(8) 0.03273(9) 0.47345(11) 0.0152(4) Uani 1 1 d . . . . .
In2 In 0.36063(10) 0.36063(10) 0.0000 0.0244(5) Uani 1 2 d S T P . .
Si1 Si 0.2152(3) 0.1234(3) 0.1472(4) 0.0092(8) Uani 1 1 d . . . . .
Si2 Si 0.1006(3) 0.3788(3) 0.1590(3) 0.0031(7) Uiso 1 1 d . . . . .
P1 P 0.2584(3) 0.2986(3) 0.2075(4) 0.0128(8) Uani 1 1 d . . . . .
P2 P 0.4639(3) 0.1909(3) 0.4672(4) 0.0105(7) Uani 1 1 d . . . . .
P3 P 0.3812(3) 0.0635(3) 0.0720(3) 0.0064(7) Uani 1 1 d . . . . .
P4 P 0.0845(3) 0.0845(3) 0.0000 0.0098(10) Uani 1 2 d S T P . .
P5 P 0.1583(3) 0.0471(4) 0.3400(4) 0.0204(9) Uani 1 1 d . . . . .


_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
Ca1 P2 2.920(4) 8_665 ?
Ca1 P2 2.920(4) 2_664 ?
Ca1 P5 3.039(5) 5 ?
Ca1 P5 3.039(5) 4_554 ?
Ca1 P4 3.134(3) 4_554 ?
Ca1 P4 3.134(3) 3 ?
Ca1 In2 3.755(5) . ?
In1 P5 2.519(4) . ?
In1 P2 2.522(4) . ?
In1 P2 2.530(4) 3_545 ?
In1 P3 2.691(4) 3_545 ?
In2 P5 2.465(5) 4_554 ?
In2 P5 2.465(5) 5 ?
In2 P1 2.493(4) . ?
In2 P1 2.493(4) 7 ?
Si1 P4 2.202(5) . ?
Si1 P5 2.206(5) . ?
Si1 P3 2.290(5) . ?
Si1 P1 2.295(5) . ?
Si2 P1 2.227(5) . ?
Si2 P2 2.237(5) 6_455 ?
Si2 P3 2.288(5) 7 ?
Si2 P3 2.290(4) 5 ?
P2 Si2 2.237(5) 6 ?
P2 In1 2.530(4) 4_554 ?
P2 Ca1 2.920(4) 2_665 ?
P3 Si2 2.288(5) 7 ?
P3 Si2 2.290(4) 5_545 ?
P3 In1 2.691(4) 4_554 ?
P4 Si1 2.202(5) 7 ?
P4 Ca1 3.134(3) 4_454 ?
P4 Ca1 3.134(3) 3_545 ?
P5 In2 2.465(5) 3_545 ?
P5 Ca1 3.039(5) 3_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
P2 Ca1 P2 110.2(2) 8_665 2_664 ?
P2 Ca1 P5 160.34(14) 8_665 5 ?
P2 Ca1 P5 85.61(12) 2_664 5 ?
P2 Ca1 P5 85.61(12) 8_665 4_554 ?
P2 Ca1 P5 160.34(14) 2_664 4_554 ?
P5 Ca1 P5 81.7(2) 5 4_554 ?
P2 Ca1 P4 86.91(10) 8_665 4_554 ?
P2 Ca1 P4 122.69(10) 2_664 4_554 ?
P5 Ca1 P4 74.45(13) 5 4_554 ?
P5 Ca1 P4 68.00(11) 4_554 4_554 ?
P2 Ca1 P4 122.69(10) 8_665 3 ?
P2 Ca1 P4 86.91(10) 2_664 3 ?
P5 Ca1 P4 68.00(11) 5 3 ?
P5 Ca1 P4 74.45(13) 4_554 3 ?
P4 Ca1 P4 129.71(16) 4_554 3 ?
P2 Ca1 In2 124.89(10) 8_665 . ?
P2 Ca1 In2 124.89(10) 2_664 . ?
P5 Ca1 In2 40.86(10) 5 . ?
P5 Ca1 In2 40.86(10) 4_554 . ?
P4 Ca1 In2 64.85(8) 4_554 . ?
P4 Ca1 In2 64.85(8) 3 . ?
P5 In1 P2 118.51(14) . . ?
P5 In1 P2 113.79(12) . 3_545 ?
P2 In1 P2 110.83(14) . 3_545 ?
P5 In1 P3 99.81(13) . 3_545 ?
P2 In1 P3 102.78(12) . 3_545 ?
P2 In1 P3 109.56(11) 3_545 3_545 ?
P5 In2 P5 107.54(19) 4_554 5 ?
P5 In2 P1 98.84(12) 4_554 . ?
P5 In2 P1 121.55(12) 5 . ?
P5 In2 P1 121.55(12) 4_554 7 ?
P5 In2 P1 98.84(12) 5 7 ?
P1 In2 P1 110.12(18) . 7 ?
P5 In2 Ca1 53.77(9) 4_554 . ?
P5 In2 Ca1 53.77(9) 5 . ?
P1 In2 Ca1 124.94(9) . . ?
P1 In2 Ca1 124.94(9) 7 . ?
P4 Si1 P5 103.1(2) . . ?
P4 Si1 P3 111.93(17) . . ?
P5 Si1 P3 114.6(2) . . ?
P4 Si1 P1 122.56(19) . . ?
P5 Si1 P1 104.9(2) . . ?
P3 Si1 P1 100.16(19) . . ?
P1 Si2 P2 111.83(19) . 6_455 ?
P1 Si2 P3 112.75(18) . 7 ?
P2 Si2 P3 112.41(18) 6_455 7 ?
P1 Si2 P3 109.69(19) . 5 ?
P2 Si2 P3 114.20(18) 6_455 5 ?
P3 Si2 P3 94.92(17) 7 5 ?
Si2 P1 Si1 99.18(19) . . ?
Si2 P1 In2 97.64(16) . . ?
Si1 P1 In2 101.43(16) . . ?
Si2 P2 In1 99.79(16) 6 . ?
Si2 P2 In1 101.86(17) 6 4_554 ?
In1 P2 In1 98.29(13) . 4_554 ?
Si2 P2 Ca1 116.39(16) 6 2_665 ?
In1 P2 Ca1 130.10(16) . 2_665 ?
In1 P2 Ca1 105.93(12) 4_554 2_665 ?
Si2 P3 Si1 103.70(17) 7 . ?
Si2 P3 Si2 106.15(18) 7 5_545 ?
Si1 P3 Si2 112.36(19) . 5_545 ?
Si2 P3 In1 116.76(15) 7 4_554 ?
Si1 P3 In1 106.96(15) . 4_554 ?
Si2 P3 In1 110.82(15) 5_545 4_554 ?
Si1 P4 Si1 96.0(3) 7 . ?
Si1 P4 Ca1 88.02(10) 7 4_454 ?
Si1 P4 Ca1 131.47(13) . 4_454 ?
Si1 P4 Ca1 131.47(13) 7 3_545 ?
Si1 P4 Ca1 88.03(10) . 3_545 ?
Ca1 P4 Ca1 124.05(16) 4_454 3_545 ?
Si1 P5 In2 97.18(18) . 3_545 ?
Si1 P5 In1 101.24(18) . . ?
In2 P5 In1 101.39(17) 3_545 . ?
Si1 P5 Ca1 90.39(15) . 3_545 ?
In2 P5 Ca1 85.37(13) 3_545 3_545 ?
In1 P5 Ca1 165.59(16) . 3_545 ?

_refine_diff_density_max         3.775
_refine_diff_density_min         -3.648
_refine_diff_density_rms         0.415

_shelxl_version_number           2013-2

