# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2522200'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'r-Co\(2)                              '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.093041 0.420091 0.498330 Uiso ? C
C2 1.0 0.174638 0.090341 0.498982 Uiso ? C
C3 1.0 0.416936 0.094757 0.500964 Uiso ? C
C4 1.0 0.088671 0.179235 0.499180 Uiso ? C
C5 1.0 0.671333 0.095756 0.501129 Uiso ? C
C6 1.0 0.840529 0.423333 0.500354 Uiso ? C
C7 1.0 0.920969 0.090581 0.500441 Uiso ? C
C8 1.0 0.591613 0.184345 0.503319 Uiso ? C
C9 1.0 0.924099 0.341473 0.498970 Uiso ? C
C10 1.0 0.084272 0.920953 0.500330 Uiso ? C
C11 1.0 0.181450 0.596728 0.498184 Uiso ? C
C12 1.0 0.338564 0.925920 0.500461 Uiso ? C
C13 1.0 0.091383 0.675479 0.498602 Uiso ? C
C14 1.0 0.417775 0.837182 0.499366 Uiso ? C
C15 1.0 0.592609 0.926059 0.499589 Uiso ? C
C16 1.0 0.830739 0.921817 0.500806 Uiso ? C
C17 1.0 0.925709 0.593936 0.500150 Uiso ? C
C18 1.0 0.915620 0.831750 0.502292 Uiso ? C
N1 1.0 0.169098 0.338573 0.498264 Uiso ? N
N2 1.0 0.332922 0.169269 0.498388 Uiso ? N
N3 1.0 0.677489 0.349136 0.506512 Uiso ? N
N4 1.0 0.838721 0.174834 0.500385 Uiso ? N
N5 1.0 0.172335 0.841827 0.499883 Uiso ? N
N6 1.0 0.338984 0.678090 0.498046 Uiso ? N
N7 1.0 0.671995 0.847078 0.498959 Uiso ? N
N8 1.0 0.837571 0.668036 0.505696 Uiso ? N
N9 1.0 0.487458 0.429832 0.630379 Uiso ? N
Co1 1.0 0.630538 0.503031 0.545555 Uiso ? Co
O1 1.0 0.392504 0.331006 0.680309 Uiso ? O
O2 1.0 0.547265 0.581900 0.636768 Uiso ? O
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2522208'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'r-fe                                  '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.079827 0.416115 0.495692 Uiso ? C
C2 1.0 0.165599 0.089157 0.498313 Uiso ? C
C3 1.0 0.406091 0.089543 0.499113 Uiso ? C
C4 1.0 0.078049 0.176487 0.497412 Uiso ? C
C5 1.0 0.659393 0.088859 0.498429 Uiso ? C
C6 1.0 0.826024 0.418491 0.496958 Uiso ? C
C7 1.0 0.910042 0.087440 0.498086 Uiso ? C
C8 1.0 0.579800 0.176874 0.499168 Uiso ? C
C9 1.0 0.911041 0.337585 0.496607 Uiso ? C
C10 1.0 0.074807 0.919754 0.497883 Uiso ? C
C11 1.0 0.167979 0.592486 0.495633 Uiso ? C
C12 1.0 0.326814 0.921142 0.498098 Uiso ? C
C13 1.0 0.077766 0.671032 0.496611 Uiso ? C
C14 1.0 0.405803 0.832097 0.497097 Uiso ? C
C15 1.0 0.580783 0.919489 0.498011 Uiso ? C
C16 1.0 0.820854 0.919002 0.498407 Uiso ? C
C17 1.0 0.911839 0.590116 0.496915 Uiso ? C
C18 1.0 0.907160 0.831637 0.498476 Uiso ? C
N1 1.0 0.156899 0.335634 0.495445 Uiso ? N
N2 1.0 0.324662 0.167954 0.499654 Uiso ? N
N3 1.0 0.662792 0.340381 0.499483 Uiso ? N
N4 1.0 0.827281 0.170714 0.497882 Uiso ? N
N5 1.0 0.160752 0.837856 0.497667 Uiso ? N
N6 1.0 0.325539 0.672947 0.495110 Uiso ? N
N7 1.0 0.661074 0.840739 0.498397 Uiso ? N
N8 1.0 0.826764 0.668218 0.499044 Uiso ? N
N9 1.0 0.576195 0.508105 0.663537 Uiso ? N
Fe1 1.0 0.599782 0.503974 0.529768 Uiso ? Fe
O1 1.0 0.592157 0.512559 0.744300 Uiso ? O
O2 1.0 0.457423 0.511413 0.625826 Uiso ? O
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2522204'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'RLED                                  '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.074950 0.413935 0.500002 Uiso ? C
C2 1.0 0.161213 0.087294 0.499999 Uiso ? C
C3 1.0 0.402022 0.087397 0.499998 Uiso ? C
C4 1.0 0.073540 0.173957 0.499998 Uiso ? C
C5 1.0 0.654445 0.085626 0.500000 Uiso ? C
C6 1.0 0.820982 0.415942 0.500004 Uiso ? C
C7 1.0 0.905055 0.084362 0.499999 Uiso ? C
C8 1.0 0.574731 0.173825 0.500001 Uiso ? C
C9 1.0 0.906206 0.334870 0.500003 Uiso ? C
C10 1.0 0.070329 0.917511 0.500002 Uiso ? C
C11 1.0 0.162633 0.589390 0.500002 Uiso ? C
C12 1.0 0.322213 0.918833 0.499998 Uiso ? C
C13 1.0 0.072792 0.668285 0.500005 Uiso ? C
C14 1.0 0.401105 0.829304 0.499996 Uiso ? C
C15 1.0 0.575434 0.916024 0.499997 Uiso ? C
C16 1.0 0.816055 0.915722 0.499999 Uiso ? C
C17 1.0 0.906401 0.587100 0.500005 Uiso ? C
C18 1.0 0.902125 0.829016 0.500002 Uiso ? C
N1 1.0 0.152930 0.333502 0.499998 Uiso ? N
N2 1.0 0.321147 0.167118 0.499997 Uiso ? N
N3 1.0 0.657449 0.337851 0.500002 Uiso ? N
N4 1.0 0.822109 0.167580 0.500001 Uiso ? N
N5 1.0 0.156061 0.835548 0.500002 Uiso ? N
N6 1.0 0.321084 0.669823 0.499997 Uiso ? N
N7 1.0 0.655550 0.836330 0.499997 Uiso ? N
N8 1.0 0.820667 0.664872 0.500002 Uiso ? N
Fe1 1.0 0.586710 0.500080 0.499995 Uiso ? Fe
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2522202'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'Co                                    '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.074843 0.413298 0.499983 Uiso ? C
C2 1.0 0.159899 0.086233 0.499973 Uiso ? C
C3 1.0 0.400910 0.087310 0.499967 Uiso ? C
C4 1.0 0.072520 0.173256 0.499958 Uiso ? C
C5 1.0 0.653900 0.086470 0.500008 Uiso ? C
C6 1.0 0.821294 0.415777 0.500038 Uiso ? C
C7 1.0 0.904284 0.084091 0.500025 Uiso ? C
C8 1.0 0.574165 0.174678 0.499954 Uiso ? C
C9 1.0 0.905836 0.334659 0.500073 Uiso ? C
C10 1.0 0.069167 0.916573 0.499975 Uiso ? C
C11 1.0 0.162980 0.589414 0.499987 Uiso ? C
C12 1.0 0.321532 0.918745 0.499985 Uiso ? C
C13 1.0 0.072777 0.668212 0.499949 Uiso ? C
C14 1.0 0.400572 0.829623 0.500053 Uiso ? C
C15 1.0 0.575015 0.916777 0.500036 Uiso ? C
C16 1.0 0.815147 0.915603 0.500017 Uiso ? C
C17 1.0 0.907177 0.587207 0.500017 Uiso ? C
C18 1.0 0.901303 0.828450 0.500012 Uiso ? C
N1 1.0 0.152072 0.332779 0.499855 Uiso ? N
N2 1.0 0.319249 0.165785 0.499997 Uiso ? N
N3 1.0 0.657383 0.338975 0.499956 Uiso ? N
N4 1.0 0.821605 0.167489 0.500043 Uiso ? N
N5 1.0 0.155603 0.835358 0.499965 Uiso ? N
N6 1.0 0.320683 0.670118 0.500113 Uiso ? N
N7 1.0 0.654911 0.837182 0.499995 Uiso ? N
N8 1.0 0.820483 0.664356 0.500059 Uiso ? N
Co1 1.0 0.600629 0.502681 0.500007 Uiso ? Co
####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2522201'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'r-Co-h2s                              '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.096906 0.415209 0.505896 Uiso ? C
C2 1.0 0.182927 0.087004 0.505576 Uiso ? C
C3 1.0 0.424784 0.089255 0.505577 Uiso ? C
C4 1.0 0.096500 0.175557 0.505781 Uiso ? C
C5 1.0 0.678478 0.090228 0.506265 Uiso ? C
C6 1.0 0.843651 0.417215 0.507267 Uiso ? C
C7 1.0 0.927995 0.086209 0.506679 Uiso ? C
C8 1.0 0.598294 0.177790 0.506149 Uiso ? C
C9 1.0 0.928198 0.335972 0.506972 Uiso ? C
C10 1.0 0.092698 0.917532 0.506214 Uiso ? C
C11 1.0 0.180533 0.586578 0.505967 Uiso ? C
C12 1.0 0.346477 0.920527 0.506038 Uiso ? C
C13 1.0 0.096252 0.668341 0.506405 Uiso ? C
C14 1.0 0.428370 0.836766 0.505677 Uiso ? C
C15 1.0 0.599473 0.921189 0.505024 Uiso ? C
C16 1.0 0.838226 0.917321 0.505571 Uiso ? C
C17 1.0 0.929578 0.588349 0.507262 Uiso ? C
C18 1.0 0.924339 0.829294 0.506548 Uiso ? C
N1 1.0 0.175931 0.334612 0.504541 Uiso ? N
N2 1.0 0.342440 0.165970 0.504715 Uiso ? N
N3 1.0 0.680799 0.340622 0.507205 Uiso ? N
N4 1.0 0.845167 0.170142 0.506540 Uiso ? N
N5 1.0 0.178613 0.836626 0.506302 Uiso ? N
N6 1.0 0.343348 0.673420 0.505103 Uiso ? N
N7 1.0 0.679014 0.840546 0.502905 Uiso ? N
N8 1.0 0.844805 0.665762 0.508964 Uiso ? N
Co1 1.0 0.618380 0.497307 0.529014 Uiso ? Co
H1 1.0 0.403619 0.615054 0.516671 Uiso ? H
H2 1.0 0.380434 0.384404 0.644990 Uiso ? H
S1 1.0 0.517679 0.520749 0.652351 Uiso ? S
####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2522205'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'r-fe-so2                              '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.082827 0.413438 0.494896 Uiso ? C
C2 1.0 0.164128 0.083599 0.497383 Uiso ? C
C3 1.0 0.406918 0.088732 0.499954 Uiso ? C
C4 1.0 0.078146 0.172412 0.496874 Uiso ? C
C5 1.0 0.661300 0.089432 0.499262 Uiso ? C
C6 1.0 0.830592 0.416593 0.497664 Uiso ? C
C7 1.0 0.910321 0.083501 0.498694 Uiso ? C
C8 1.0 0.581523 0.178613 0.502252 Uiso ? C
C9 1.0 0.913876 0.334522 0.495451 Uiso ? C
C10 1.0 0.073703 0.913979 0.499204 Uiso ? C
C11 1.0 0.171125 0.589752 0.494909 Uiso ? C
C12 1.0 0.328698 0.919828 0.498760 Uiso ? C
C13 1.0 0.081206 0.668837 0.495422 Uiso ? C
C14 1.0 0.407499 0.830777 0.497052 Uiso ? C
C15 1.0 0.582218 0.919674 0.497534 Uiso ? C
C16 1.0 0.819919 0.914670 0.499949 Uiso ? C
C17 1.0 0.915912 0.586938 0.497604 Uiso ? C
C18 1.0 0.904865 0.824966 0.502147 Uiso ? C
N1 1.0 0.158801 0.331541 0.495204 Uiso ? N
N2 1.0 0.322856 0.163128 0.497017 Uiso ? N
N3 1.0 0.668258 0.343560 0.506692 Uiso ? N
N4 1.0 0.828161 0.168021 0.497977 Uiso ? N
N5 1.0 0.162032 0.835355 0.497917 Uiso ? N
N6 1.0 0.329020 0.671586 0.495316 Uiso ? N
N7 1.0 0.661393 0.840121 0.497196 Uiso ? N
N8 1.0 0.826670 0.660117 0.506510 Uiso ? N
Fe1 1.0 0.625435 0.502155 0.547969 Uiso ? Fe
S1 1.0 0.623122 0.502336 0.686273 Uiso ? S
O1 1.0 0.618705 0.647230 0.654669 Uiso ? O
O2 1.0 0.474119 0.359008 0.652089 Uiso ? O
####################################################################### 
# 
# 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_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2522203'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'no                                    '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.082471 0.416481 0.478197 Uiso ? C
C2 1.0 0.165980 0.087939 0.479180 Uiso ? C
C3 1.0 0.407813 0.090788 0.479897 Uiso ? C
C4 1.0 0.079362 0.176121 0.478874 Uiso ? C
C5 1.0 0.661354 0.090468 0.479978 Uiso ? C
C6 1.0 0.829298 0.419143 0.479347 Uiso ? C
C7 1.0 0.911419 0.087043 0.479339 Uiso ? C
C8 1.0 0.582010 0.179344 0.480700 Uiso ? C
C9 1.0 0.913937 0.337899 0.478970 Uiso ? C
C10 1.0 0.075524 0.918658 0.479598 Uiso ? C
C11 1.0 0.170599 0.592785 0.478019 Uiso ? C
C12 1.0 0.329080 0.922254 0.479411 Uiso ? C
C13 1.0 0.080799 0.671513 0.478854 Uiso ? C
C14 1.0 0.407914 0.833006 0.478657 Uiso ? C
C15 1.0 0.582681 0.921122 0.479114 Uiso ? C
C16 1.0 0.821753 0.918373 0.479596 Uiso ? C
C17 1.0 0.914886 0.590289 0.479464 Uiso ? C
C18 1.0 0.907440 0.830044 0.480441 Uiso ? C
N1 1.0 0.159436 0.335478 0.477905 Uiso ? N
N2 1.0 0.324737 0.167006 0.479331 Uiso ? N
N3 1.0 0.666530 0.343292 0.480919 Uiso ? N
N4 1.0 0.828973 0.170844 0.479363 Uiso ? N
N5 1.0 0.162684 0.838404 0.479258 Uiso ? N
N6 1.0 0.328588 0.673796 0.477400 Uiso ? N
N7 1.0 0.662320 0.841728 0.479042 Uiso ? N
N8 1.0 0.828156 0.666268 0.481779 Uiso ? N
N9 1.0 0.518179 0.480977 0.604774 Uiso ? N
Co1 1.0 0.610366 0.505538 0.509977 Uiso ? Co
O1 1.0 0.489813 0.454059 0.681763 Uiso ? O
####################################################################### 
# 
# 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_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2522209'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'r-Co-so2                              '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.085792 0.422260 0.495692 Uiso ? C
C2 1.0 0.170690 0.094574 0.497151 Uiso ? C
C3 1.0 0.411541 0.096269 0.498049 Uiso ? C
C4 1.0 0.083413 0.182533 0.496605 Uiso ? C
C5 1.0 0.665052 0.095975 0.498429 Uiso ? C
C6 1.0 0.831858 0.424757 0.498487 Uiso ? C
C7 1.0 0.915284 0.093432 0.498383 Uiso ? C
C8 1.0 0.585738 0.184864 0.498899 Uiso ? C
C9 1.0 0.916959 0.343623 0.497381 Uiso ? C
C10 1.0 0.079816 0.925118 0.498643 Uiso ? C
C11 1.0 0.174209 0.598632 0.495937 Uiso ? C
C12 1.0 0.332717 0.927765 0.498255 Uiso ? C
C13 1.0 0.084030 0.677317 0.497598 Uiso ? C
C14 1.0 0.411598 0.838499 0.497357 Uiso ? C
C15 1.0 0.586602 0.926533 0.498317 Uiso ? C
C16 1.0 0.825995 0.924973 0.499439 Uiso ? C
C17 1.0 0.917981 0.596256 0.498849 Uiso ? C
C18 1.0 0.911946 0.836877 0.499996 Uiso ? C
N1 1.0 0.162580 0.341386 0.494282 Uiso ? N
N2 1.0 0.329225 0.173375 0.496320 Uiso ? N
N3 1.0 0.669192 0.348073 0.500412 Uiso ? N
N4 1.0 0.832836 0.177224 0.498021 Uiso ? N
N5 1.0 0.166436 0.843957 0.498105 Uiso ? N
N6 1.0 0.331913 0.679469 0.495222 Uiso ? N
N7 1.0 0.666396 0.847375 0.499090 Uiso ? N
N8 1.0 0.831911 0.673218 0.501627 Uiso ? N
Co1 1.0 0.613394 0.514413 0.530957 Uiso ? Co
S1 1.0 0.615597 0.503320 0.678793 Uiso ? S
O1 1.0 0.471583 0.486352 0.628216 Uiso ? O
O2 1.0 0.597957 0.357621 0.715690 Uiso ? O
####################################################################### 
# 
# 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_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2522206'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'r-fe -h2s                             '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.099162 0.417347 0.511551 Uiso ? C
C2 1.0 0.183229 0.083417 0.509300 Uiso ? C
C3 1.0 0.426639 0.088578 0.508606 Uiso ? C
C4 1.0 0.095639 0.166714 0.510496 Uiso ? C
C5 1.0 0.681128 0.088963 0.509894 Uiso ? C
C6 1.0 0.846651 0.416173 0.508511 Uiso ? C
C7 1.0 0.930103 0.083729 0.509543 Uiso ? C
C8 1.0 0.600281 0.175744 0.509675 Uiso ? C
C9 1.0 0.931974 0.335632 0.509772 Uiso ? C
C10 1.0 0.093847 0.914234 0.510023 Uiso ? C
C11 1.0 0.183419 0.585757 0.510968 Uiso ? C
C12 1.0 0.348108 0.919511 0.509348 Uiso ? C
C13 1.0 0.098038 0.667505 0.509428 Uiso ? C
C14 1.0 0.430597 0.836459 0.509389 Uiso ? C
C15 1.0 0.601541 0.919818 0.508418 Uiso ? C
C16 1.0 0.839700 0.914681 0.508057 Uiso ? C
C17 1.0 0.932119 0.587021 0.508377 Uiso ? C
C18 1.0 0.926146 0.827332 0.509400 Uiso ? C
N1 1.0 0.175042 0.329748 0.512402 Uiso ? N
N2 1.0 0.343664 0.164464 0.507555 Uiso ? N
N3 1.0 0.683651 0.338923 0.510053 Uiso ? N
N4 1.0 0.847189 0.168318 0.510032 Uiso ? N
N5 1.0 0.180593 0.834811 0.509809 Uiso ? N
N6 1.0 0.347070 0.673314 0.510364 Uiso ? N
N7 1.0 0.680951 0.838873 0.506243 Uiso ? N
N8 1.0 0.846422 0.664178 0.509583 Uiso ? N
Fe1 1.0 0.621009 0.501132 0.539019 Uiso ? Fe
H1 1.0 0.409314 0.621848 0.536061 Uiso ? H
H2 1.0 0.288851 0.381805 0.537781 Uiso ? H
S1 1.0 0.478374 0.506222 0.640061 Uiso ? S
####################################################################### 
# 
# 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_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 2522207'
loop_
_audit_author_name
_audit_author_address
'Chao Deng'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;

_chemical_name_common            'r-fe                                  '
_cell_length_a                   9.870900
_cell_length_b                   9.870900
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     1265.713490
_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_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.078942 0.412445 0.519545 Uiso ? C
C2 1.0 0.164575 0.085150 0.521151 Uiso ? C
C3 1.0 0.405212 0.085818 0.521837 Uiso ? C
C4 1.0 0.077257 0.172717 0.520275 Uiso ? C
C5 1.0 0.658200 0.085232 0.521453 Uiso ? C
C6 1.0 0.824902 0.414631 0.522948 Uiso ? C
C7 1.0 0.908970 0.083535 0.521436 Uiso ? C
C8 1.0 0.578641 0.173463 0.522772 Uiso ? C
C9 1.0 0.910198 0.333724 0.521313 Uiso ? C
C10 1.0 0.073610 0.915687 0.521843 Uiso ? C
C11 1.0 0.166961 0.588400 0.519650 Uiso ? C
C12 1.0 0.325834 0.917261 0.521250 Uiso ? C
C13 1.0 0.076799 0.667119 0.520928 Uiso ? C
C14 1.0 0.404751 0.828084 0.520395 Uiso ? C
C15 1.0 0.579672 0.915796 0.521149 Uiso ? C
C16 1.0 0.819803 0.915115 0.522355 Uiso ? C
C17 1.0 0.910839 0.585975 0.522154 Uiso ? C
C18 1.0 0.905763 0.827607 0.522933 Uiso ? C
N1 1.0 0.156260 0.331887 0.518426 Uiso ? N
N2 1.0 0.323695 0.164220 0.521226 Uiso ? N
N3 1.0 0.661767 0.337139 0.525524 Uiso ? N
N4 1.0 0.826280 0.166910 0.521389 Uiso ? N
N5 1.0 0.159731 0.833989 0.521180 Uiso ? N
N6 1.0 0.324740 0.668811 0.518849 Uiso ? N
N7 1.0 0.659768 0.836912 0.521950 Uiso ? N
N8 1.0 0.825088 0.663669 0.523961 Uiso ? N
N9 1.0 0.599564 0.555053 0.666243 Uiso ? N
Fe1 1.0 0.601743 0.505863 0.552767 Uiso ? Fe
O1 1.0 0.454986 0.475479 0.660328 Uiso ? O
