# 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_VESTA_phase_1
_audit_block_doi                 10.25505/fiz.icsd.cc2gtwls
_database_code_depnum_ccdc_archive 'CCDC 2288996'
loop_
_audit_author_name
_audit_author_address
'Lidong Dai'
;Institute of Geochemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;


_chemical_name_common            'Sb4 I12                               '
_cell_length_a                   6.27348
_cell_length_b                   10.51955
_cell_length_c                   5.61917
_cell_angle_alpha                89.98751
_cell_angle_beta                 91.43703
_cell_angle_gamma                90.01422
_space_group_name_H-M_alt        'P 1'
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Sb1 1.0 0.000029 0.711669 0.500035 Biso 1.000000 Sb
Sb2 1.0 0.999972 0.788329 0.999965 Biso 1.000000 Sb
Sb3 1.0 0.000031 0.211671 0.000035 Biso 1.000000 Sb
Sb4 1.0 0.999970 0.288326 0.499966 Biso 1.000000 Sb
I1 1.0 0.835511 0.500034 0.232098 Biso 1.000000 I
I2 1.0 0.639365 0.639135 0.758449 Biso 1.000000 I
I3 1.0 0.639456 0.860881 0.258526 Biso 1.000000 I
I4 1.0 0.360634 0.860866 0.741549 Biso 1.000000 I
I5 1.0 0.639367 0.139135 0.258448 Biso 1.000000 I
I6 1.0 0.360545 0.639122 0.241471 Biso 1.000000 I
I7 1.0 0.164485 0.499964 0.767903 Biso 1.000000 I
I8 1.0 0.835515 0.000035 0.732095 Biso 1.000000 I
I9 1.0 0.164488 0.999966 0.267904 Biso 1.000000 I
I10 1.0 0.639455 0.360880 0.758528 Biso 1.000000 I
I11 1.0 0.360548 0.139120 0.741475 Biso 1.000000 I
I12 1.0 0.360630 0.360867 0.241554 Biso 1.000000 I
####################################################################### 
# 
# 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_VESTA_phase_1_CCDC1
_audit_block_doi                 10.25505/fiz.icsd.cc2gtwmt
_database_code_depnum_ccdc_archive 'CCDC 2288997'
loop_
_audit_author_name
_audit_author_address
'Lidong Dai'
;Institute of Geochemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;


_chemical_name_common            'Sb6 I18                               '
_cell_length_a                   6.79002
_cell_length_b                   6.79012
_cell_length_c                   18.66551
_cell_angle_alpha                90.00573
_cell_angle_beta                 90.00324
_cell_angle_gamma                120.00535
_space_group_name_H-M_alt        'P 1'
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Sb1 1.0 0.000002 0.000001 0.168053 Biso 1.000000 Sb
Sb2 1.0 0.000000 0.000002 0.831948 Biso 1.000000 Sb
Sb3 1.0 0.666668 0.333333 0.501383 Biso 1.000000 Sb
Sb4 1.0 0.666665 0.333335 0.165278 Biso 1.000000 Sb
Sb5 1.0 0.333333 0.666663 0.834721 Biso 1.000000 Sb
Sb6 1.0 0.333333 0.666669 0.498617 Biso 1.000000 Sb
I1 1.0 0.997102 0.308976 0.406808 Biso 1.000000 I
I2 1.0 0.002900 0.691025 0.593193 Biso 1.000000 I
I3 1.0 0.691034 0.688130 0.406803 Biso 1.000000 I
I4 1.0 0.308967 0.311872 0.593197 Biso 1.000000 I
I5 1.0 0.311883 0.002917 0.406807 Biso 1.000000 I
I6 1.0 0.688117 0.997085 0.593193 Biso 1.000000 I
I7 1.0 0.663754 0.642339 0.740128 Biso 1.000000 I
I8 1.0 0.669578 0.024336 0.926547 Biso 1.000000 I
I9 1.0 0.357668 0.021417 0.740124 Biso 1.000000 I
I10 1.0 0.975654 0.645237 0.926552 Biso 1.000000 I
I11 1.0 0.978591 0.336259 0.740128 Biso 1.000000 I
I12 1.0 0.354749 0.330402 0.926548 Biso 1.000000 I
I13 1.0 0.330420 0.975663 0.073453 Biso 1.000000 I
I14 1.0 0.336247 0.357661 0.259871 Biso 1.000000 I
I15 1.0 0.024348 0.354761 0.073448 Biso 1.000000 I
I16 1.0 0.642331 0.978582 0.259876 Biso 1.000000 I
I17 1.0 0.645252 0.669597 0.073452 Biso 1.000000 I
I18 1.0 0.021405 0.663737 0.259872 Biso 1.000000 I
####################################################################### 
# 
# 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_VESTA_phase_1_CCDC2
_audit_block_doi                 10.25505/fiz.icsd.cc2gtwnv
_database_code_depnum_ccdc_archive 'CCDC 2288998'
loop_
_audit_author_name
_audit_author_address
'Lidong Dai'
;Institute of Geochemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;


_chemical_name_common            'Sb6 I18                               '
_cell_length_a                   7.10759
_cell_length_b                   7.10763
_cell_length_c                   19.55102
_cell_angle_alpha                90.00226
_cell_angle_beta                 90.00128
_cell_angle_gamma                120.00262
_space_group_name_H-M_alt        'P 1'
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Sb1 1.0 0.000002 0.000006 0.167139 Biso 1.000000 Sb
Sb2 1.0 0.000003 0.000002 0.832866 Biso 1.000000 Sb
Sb3 1.0 0.666665 0.333332 0.500466 Biso 1.000000 Sb
Sb4 1.0 0.666666 0.333331 0.166202 Biso 1.000000 Sb
Sb5 1.0 0.333334 0.666668 0.833803 Biso 1.000000 Sb
Sb6 1.0 0.333336 0.666668 0.499539 Biso 1.000000 Sb
I1 1.0 0.001190 0.322408 0.409785 Biso 1.000000 I
I2 1.0 0.998807 0.677584 0.590212 Biso 1.000000 I
I3 1.0 0.677581 0.678779 0.409787 Biso 1.000000 I
I4 1.0 0.322424 0.321225 0.590212 Biso 1.000000 I
I5 1.0 0.321211 0.998794 0.409786 Biso 1.000000 I
I6 1.0 0.678782 0.001205 0.590212 Biso 1.000000 I
I7 1.0 0.667850 0.655751 0.743117 Biso 1.000000 I
I8 1.0 0.665484 0.010931 0.923546 Biso 1.000000 I
I9 1.0 0.344246 0.012099 0.743118 Biso 1.000000 I
I10 1.0 0.989078 0.654558 0.923544 Biso 1.000000 I
I11 1.0 0.987896 0.332141 0.743117 Biso 1.000000 I
I12 1.0 0.345452 0.334529 0.923545 Biso 1.000000 I
I13 1.0 0.334513 0.989066 0.076453 Biso 1.000000 I
I14 1.0 0.332150 0.344246 0.256882 Biso 1.000000 I
I15 1.0 0.010924 0.345443 0.076454 Biso 1.000000 I
I16 1.0 0.655757 0.987903 0.256880 Biso 1.000000 I
I17 1.0 0.654547 0.665473 0.076454 Biso 1.000000 I
I18 1.0 0.012100 0.667858 0.256882 Biso 1.000000 I
