# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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 2554214'
loop_
_audit_author_name
_audit_author_address
'ying jiang'
;Qingdao University
China
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;


_chemical_name_common            'MnFe-pri                              '
_cell_length_a                   10.12790
_cell_length_b                   10.10979
_cell_length_c                   10.53514
_cell_angle_alpha                90.06001
_cell_angle_beta                 90.00576
_cell_angle_gamma                90.08838
_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
Mn1 1.0 -0.000000 1.000000 0.500000 Biso 1.000000 Mn
Mn2 1.0 0.500000 -0.000000 0.000000 Biso 1.000000 Mn
Mn3 1.0 0.000000 0.500000 0.000000 Biso 1.000000 Mn
Mn4 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Mn
Fe1 1.0 -0.000000 0.000000 -0.000000 Biso 1.000000 Fe
Fe2 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Fe
Fe3 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Fe
Fe4 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Fe
C1 1.0 0.999598 0.999367 0.182155 Biso 1.000000 C
C2 1.0 0.000402 0.000633 0.817845 Biso 1.000000 C
C3 1.0 0.189541 0.997427 0.999514 Biso 1.000000 C
C4 1.0 0.810459 0.002573 0.000486 Biso 1.000000 C
C5 1.0 0.997361 0.188701 0.999421 Biso 1.000000 C
C6 1.0 0.002639 0.811299 0.000579 Biso 1.000000 C
C7 1.0 0.000011 0.500006 0.681923 Biso 1.000000 C
C8 1.0 -0.000011 0.499994 0.318077 Biso 1.000000 C
C9 1.0 0.188881 0.502599 0.500013 Biso 1.000000 C
C10 1.0 0.811119 0.497401 0.499987 Biso 1.000000 C
C11 1.0 0.002602 0.689006 0.500003 Biso 1.000000 C
C12 1.0 0.997398 0.310994 0.499997 Biso 1.000000 C
C13 1.0 0.500269 0.999765 0.687685 Biso 1.000000 C
C14 1.0 0.499731 0.000235 0.312315 Biso 1.000000 C
C15 1.0 0.688755 0.003407 0.500201 Biso 1.000000 C
C16 1.0 0.311245 0.996593 0.499799 Biso 1.000000 C
C17 1.0 0.503321 0.188772 0.499754 Biso 1.000000 C
C18 1.0 0.496679 0.811228 0.500246 Biso 1.000000 C
C19 1.0 0.499869 0.499889 0.182141 Biso 1.000000 C
C20 1.0 0.500131 0.500112 0.817859 Biso 1.000000 C
C21 1.0 0.688676 0.497002 -0.000120 Biso 1.000000 C
C22 1.0 0.311324 0.502998 0.000120 Biso 1.000000 C
C23 1.0 0.497112 0.689314 0.999879 Biso 1.000000 C
C24 1.0 0.502888 0.310686 0.000121 Biso 1.000000 C
N1 1.0 -0.000024 -0.000046 0.292875 Biso 1.000000 N
N2 1.0 0.000024 0.000046 0.707125 Biso 1.000000 N
N3 1.0 0.304765 0.998630 -0.000023 Biso 1.000000 N
N4 1.0 0.695235 0.001370 0.000023 Biso 1.000000 N
N5 1.0 0.998778 0.304193 -0.000069 Biso 1.000000 N
N6 1.0 0.001222 0.695807 0.000069 Biso 1.000000 N
N7 1.0 0.999991 0.499982 0.792585 Biso 1.000000 N
N8 1.0 0.000009 0.500018 0.207415 Biso 1.000000 N
N9 1.0 0.304071 0.499853 0.500002 Biso 1.000000 N
N10 1.0 0.695929 0.500147 0.499998 Biso 1.000000 N
N11 1.0 0.999849 0.804394 0.499975 Biso 1.000000 N
N12 1.0 0.000151 0.195606 0.500025 Biso 1.000000 N
N13 1.0 0.499641 0.999848 0.798684 Biso 1.000000 N
N14 1.0 0.500359 0.000152 0.201316 Biso 1.000000 N
N15 1.0 0.803857 0.001478 0.500018 Biso 1.000000 N
N16 1.0 0.196143 0.998522 0.499982 Biso 1.000000 N
N17 1.0 0.501464 0.304106 0.499973 Biso 1.000000 N
N18 1.0 0.498536 0.695894 0.500027 Biso 1.000000 N
N19 1.0 0.500015 0.499998 0.292846 Biso 1.000000 N
N20 1.0 0.499985 0.500002 0.707154 Biso 1.000000 N
N21 1.0 0.803890 0.498718 0.999997 Biso 1.000000 N
N22 1.0 0.196110 0.501282 0.000003 Biso 1.000000 N
N23 1.0 0.498480 0.804798 0.999952 Biso 1.000000 N
N24 1.0 0.501520 0.195202 0.000048 Biso 1.000000 N
####################################################################### 
# 
# 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 2554212'
loop_
_audit_author_name
_audit_author_address
'ying jiang'
;Qingdao University
China
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;


_chemical_name_common            'global                                '
_cell_length_a                   9.90001
_cell_length_b                   9.90000
_cell_length_c                   9.90001
_cell_angle_alpha                89.99723
_cell_angle_beta                 90.19539
_cell_angle_gamma                89.99951
_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
Co1 1.0 -0.000047 -0.000004 0.499988 Biso 1.000000 Co
Co2 1.0 0.499996 -0.000016 0.000032 Biso 1.000000 Co
Co3 1.0 0.000028 0.499967 -0.000016 Biso 1.000000 Co
Co4 1.0 0.500014 0.499977 0.499953 Biso 1.000000 Co
Fe1 1.0 -0.000002 -0.000039 -0.000027 Biso 1.000000 Fe
Fe2 1.0 0.000012 0.500007 0.499988 Biso 1.000000 Fe
Fe3 1.0 0.499941 -0.000024 0.500062 Biso 1.000000 Fe
Fe4 1.0 0.500048 0.499977 -0.000073 Biso 1.000000 Fe
C1 1.0 0.002858 0.002594 0.193237 Biso 1.000000 C
C2 1.0 0.997141 0.997415 0.806775 Biso 1.000000 C
C3 1.0 0.193154 -0.002499 0.002845 Biso 1.000000 C
C4 1.0 0.806848 0.002508 0.997163 Biso 1.000000 C
C5 1.0 0.997500 0.193175 0.002572 Biso 1.000000 C
C6 1.0 0.002501 0.806849 0.997435 Biso 1.000000 C
C7 1.0 0.003055 0.497366 0.693193 Biso 1.000000 C
C8 1.0 0.996943 0.502631 0.306817 Biso 1.000000 C
C9 1.0 0.193142 0.502423 0.503043 Biso 1.000000 C
C10 1.0 0.806849 0.497574 0.496959 Biso 1.000000 C
C11 1.0 0.002430 0.693197 0.497416 Biso 1.000000 C
C12 1.0 -0.002434 0.306802 0.502587 Biso 1.000000 C
C13 1.0 0.496929 0.997411 0.693117 Biso 1.000000 C
C14 1.0 0.503085 0.002594 0.306851 Biso 1.000000 C
C15 1.0 0.693152 0.997451 0.496936 Biso 1.000000 C
C16 1.0 0.306885 0.002554 0.503047 Biso 1.000000 C
C17 1.0 0.497509 0.193246 0.497470 Biso 1.000000 C
C18 1.0 0.502507 0.806770 0.502512 Biso 1.000000 C
C19 1.0 0.497459 0.502417 0.193171 Biso 1.000000 C
C20 1.0 0.502528 0.497588 0.806870 Biso 1.000000 C
C21 1.0 0.693157 0.502417 0.997511 Biso 1.000000 C
C22 1.0 0.306817 0.497589 0.002508 Biso 1.000000 C
C23 1.0 0.502339 0.693177 0.002384 Biso 1.000000 C
C24 1.0 0.497648 0.306836 -0.002364 Biso 1.000000 C
N1 1.0 0.002125 0.002693 0.310785 Biso 1.000000 N
N2 1.0 0.997884 0.997306 0.689228 Biso 1.000000 N
N3 1.0 0.310691 -0.001628 0.002208 Biso 1.000000 N
N4 1.0 0.689311 0.001629 0.997784 Biso 1.000000 N
N5 1.0 -0.001584 0.310715 0.002748 Biso 1.000000 N
N6 1.0 0.001578 0.689307 0.997253 Biso 1.000000 N
N7 1.0 0.002437 0.497477 0.810739 Biso 1.000000 N
N8 1.0 0.997557 0.502530 0.189270 Biso 1.000000 N
N9 1.0 0.310687 0.501561 0.502520 Biso 1.000000 N
N10 1.0 0.689305 0.498444 0.497489 Biso 1.000000 N
N11 1.0 0.001536 0.810738 0.497515 Biso 1.000000 N
N12 1.0 -0.001526 0.189260 0.502486 Biso 1.000000 N
N13 1.0 0.497519 -0.001656 0.810669 Biso 1.000000 N
N14 1.0 0.502479 0.001658 0.189300 Biso 1.000000 N
N15 1.0 0.810698 -0.001576 0.497572 Biso 1.000000 N
N16 1.0 0.189336 0.001576 0.502434 Biso 1.000000 N
N17 1.0 0.498386 0.310770 0.498403 Biso 1.000000 N
N18 1.0 0.501609 0.689244 0.501610 Biso 1.000000 N
N19 1.0 0.497444 0.501542 0.310720 Biso 1.000000 N
N20 1.0 0.502555 0.498461 0.689319 Biso 1.000000 N
N21 1.0 0.810703 0.501551 0.997507 Biso 1.000000 N
N22 1.0 0.189272 0.498454 0.002492 Biso 1.000000 N
N23 1.0 0.501606 0.810712 0.001580 Biso 1.000000 N
N24 1.0 0.498398 0.189300 -0.001590 Biso 1.000000 N
####################################################################### 
# 
# 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 2554219'
loop_
_audit_author_name
_audit_author_address
'ying jiang'
;Qingdao University
China
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;


_chemical_name_common            'pri\(2)                               '
_cell_length_a                   10.40975
_cell_length_b                   10.23839
_cell_length_c                   10.42814
_cell_angle_alpha                89.89309
_cell_angle_beta                 90.00231
_cell_angle_gamma                90.19386
_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
Fe1 1.0 -0.000004 0.000020 0.500012 Biso 1.000000 Fe
Fe2 1.0 0.500007 0.000001 0.999937 Biso 1.000000 Fe
Fe3 1.0 -0.000005 0.500007 0.000015 Biso 1.000000 Fe
Fe4 1.0 0.500000 0.499926 0.500019 Biso 1.000000 Fe
Fe1 1.0 0.000005 0.000006 0.000011 Biso 1.000000 Fe
Fe2 1.0 0.000002 0.500029 0.500020 Biso 1.000000 Fe
Fe3 1.0 0.499997 -0.000090 0.499948 Biso 1.000000 Fe
Fe4 1.0 0.499995 0.499984 0.000009 Biso 1.000000 Fe
C1 1.0 0.000526 0.999345 0.185403 Biso 1.000000 C
C2 1.0 0.999472 0.000680 0.814617 Biso 1.000000 C
C3 1.0 0.182441 0.001253 0.000843 Biso 1.000000 C
C4 1.0 0.817570 0.998769 0.999159 Biso 1.000000 C
C5 1.0 0.000843 0.183502 0.999106 Biso 1.000000 C
C6 1.0 0.999164 0.816517 0.000910 Biso 1.000000 C
C7 1.0 -0.000010 0.500782 0.677622 Biso 1.000000 C
C8 1.0 0.000001 0.499242 0.322400 Biso 1.000000 C
C9 1.0 0.177653 0.499368 0.499985 Biso 1.000000 C
C10 1.0 0.822349 0.500652 0.500034 Biso 1.000000 C
C11 1.0 0.999296 0.685024 0.500667 Biso 1.000000 C
C12 1.0 0.000706 0.315022 0.499366 Biso 1.000000 C
C13 1.0 0.498907 0.000005 0.682016 Biso 1.000000 C
C14 1.0 0.501088 0.999945 0.317896 Biso 1.000000 C
C15 1.0 0.685368 0.000813 0.499391 Biso 1.000000 C
C16 1.0 0.314630 0.999161 0.500549 Biso 1.000000 C
C17 1.0 0.500979 0.183554 0.500089 Biso 1.000000 C
C18 1.0 0.499006 0.816389 0.499936 Biso 1.000000 C
C19 1.0 0.500082 0.499871 0.176758 Biso 1.000000 C
C20 1.0 0.499922 0.500117 0.823255 Biso 1.000000 C
C21 1.0 0.677036 0.499195 0.000101 Biso 1.000000 C
C22 1.0 0.322965 0.500821 -0.000085 Biso 1.000000 C
C23 1.0 0.498968 0.683353 0.000001 Biso 1.000000 C
C24 1.0 0.501048 0.316663 0.999969 Biso 1.000000 C
N1 1.0 0.001325 0.998457 0.298682 Biso 1.000000 N
N2 1.0 0.998653 0.001592 0.701335 Biso 1.000000 N
N3 1.0 0.295025 0.002945 0.002320 Biso 1.000000 N
N4 1.0 0.704987 0.997079 0.997625 Biso 1.000000 N
N5 1.0 0.002085 0.299234 0.997902 Biso 1.000000 N
N6 1.0 0.997922 0.700782 0.002107 Biso 1.000000 N
N7 1.0 -0.000071 0.502334 0.791732 Biso 1.000000 N
N8 1.0 -0.000016 0.497687 0.208286 Biso 1.000000 N
N9 1.0 0.291910 0.497730 0.499840 Biso 1.000000 N
N10 1.0 0.708093 0.502263 0.500158 Biso 1.000000 N
N11 1.0 0.998031 0.798841 0.501849 Biso 1.000000 N
N12 1.0 0.001960 0.201196 0.498183 Biso 1.000000 N
N13 1.0 0.497051 0.000384 0.794318 Biso 1.000000 N
N14 1.0 0.502924 0.999555 0.205591 Biso 1.000000 N
N15 1.0 0.798758 0.001561 0.498566 Biso 1.000000 N
N16 1.0 0.201241 0.998442 0.501434 Biso 1.000000 N
N17 1.0 0.502189 0.299210 0.500327 Biso 1.000000 N
N18 1.0 0.497830 0.700727 0.499847 Biso 1.000000 N
N19 1.0 0.500159 0.499905 0.291036 Biso 1.000000 N
N20 1.0 0.499864 0.500074 0.708978 Biso 1.000000 N
N21 1.0 0.791509 0.497411 0.000072 Biso 1.000000 N
N22 1.0 0.208490 0.502587 0.999924 Biso 1.000000 N
N23 1.0 0.496579 0.796868 0.000198 Biso 1.000000 N
N24 1.0 0.503473 0.203148 0.999703 Biso 1.000000 N
Ca1 1.0 0.748121 0.500293 0.247718 Biso 1.000000 Ca
Ca2 1.0 0.251954 0.500312 0.247640 Biso 1.000000 Ca
Ca3 1.0 0.251897 0.499721 0.752297 Biso 1.000000 Ca
Ca4 1.0 0.748048 0.499704 0.752374 Biso 1.000000 Ca
####################################################################### 
# 
# 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 2554213'
loop_
_audit_author_name
_audit_author_address
'ying jiang'
;Qingdao University
China
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;


_chemical_name_common            'global                                '
_cell_length_a                   10.25000
_cell_length_b                   10.25000
_cell_length_c                   10.25000
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_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
Fe1 1.0 -0.000016 0.000009 0.500015 Biso 1.000000 Fe
Fe2 1.0 0.500007 0.000003 -0.000021 Biso 1.000000 Fe
Fe3 1.0 0.000010 0.500009 0.000015 Biso 1.000000 Fe
Fe4 1.0 0.500001 0.499979 0.499997 Biso 1.000000 Fe
Fe1 1.0 0.000007 0.000013 0.000017 Biso 1.000000 Fe
Fe2 1.0 -0.000001 0.500010 0.500020 Biso 1.000000 Fe
Fe3 1.0 0.499971 -0.000037 0.499959 Biso 1.000000 Fe
Fe4 1.0 0.500013 0.500003 -0.000009 Biso 1.000000 Fe
C1 1.0 0.003136 0.996975 0.186722 Biso 1.000000 C
C2 1.0 0.996870 0.003041 0.813307 Biso 1.000000 C
C3 1.0 0.186711 0.003250 0.003006 Biso 1.000000 C
C4 1.0 0.813300 0.996768 0.997008 Biso 1.000000 C
C5 1.0 0.002848 0.186720 0.997062 Biso 1.000000 C
C6 1.0 0.997165 0.813303 0.002965 Biso 1.000000 C
C7 1.0 0.002125 0.503030 0.686725 Biso 1.000000 C
C8 1.0 0.997879 0.496985 0.313310 Biso 1.000000 C
C9 1.0 0.186719 0.497080 0.501996 Biso 1.000000 C
C10 1.0 0.813281 0.502928 0.498029 Biso 1.000000 C
C11 1.0 0.996912 0.686701 0.503131 Biso 1.000000 C
C12 1.0 0.003086 0.313317 0.496897 Biso 1.000000 C
C13 1.0 0.497058 0.001999 0.686678 Biso 1.000000 C
C14 1.0 0.502914 0.997969 0.313257 Biso 1.000000 C
C15 1.0 0.686670 0.003216 0.496878 Biso 1.000000 C
C16 1.0 0.313285 0.996751 0.503083 Biso 1.000000 C
C17 1.0 0.502761 0.186689 0.502152 Biso 1.000000 C
C18 1.0 0.497217 0.813258 0.497812 Biso 1.000000 C
C19 1.0 0.501993 0.502127 0.186717 Biso 1.000000 C
C20 1.0 0.498026 0.497875 0.813271 Biso 1.000000 C
C21 1.0 0.686709 0.496987 0.002165 Biso 1.000000 C
C22 1.0 0.313316 0.503022 0.997835 Biso 1.000000 C
C23 1.0 0.496894 0.686704 0.001999 Biso 1.000000 C
C24 1.0 0.503123 0.313304 0.997989 Biso 1.000000 C
N1 1.0 0.003514 0.996675 0.300637 Biso 1.000000 N
N2 1.0 0.996468 0.003336 0.699392 Biso 1.000000 N
N3 1.0 0.300628 0.003610 0.003327 Biso 1.000000 N
N4 1.0 0.699383 0.996399 0.996645 Biso 1.000000 N
N5 1.0 0.003187 0.300635 0.996769 Biso 1.000000 N
N6 1.0 0.996831 0.699387 0.003256 Biso 1.000000 N
N7 1.0 0.000863 0.503407 0.800632 Biso 1.000000 N
N8 1.0 0.999154 0.496611 0.199403 Biso 1.000000 N
N9 1.0 0.300627 0.496776 0.500739 Biso 1.000000 N
N10 1.0 0.699373 0.503204 0.499263 Biso 1.000000 N
N11 1.0 0.996539 0.800620 0.503480 Biso 1.000000 N
N12 1.0 0.003440 0.199396 0.496543 Biso 1.000000 N
N13 1.0 0.496756 0.000848 0.800587 Biso 1.000000 N
N14 1.0 0.503250 0.999153 0.199352 Biso 1.000000 N
N15 1.0 0.800591 0.003562 0.496602 Biso 1.000000 N
N16 1.0 0.199367 0.996441 0.503413 Biso 1.000000 N
N17 1.0 0.503054 0.300601 0.500944 Biso 1.000000 N
N18 1.0 0.496946 0.699353 0.499051 Biso 1.000000 N
N19 1.0 0.500798 0.500891 0.300616 Biso 1.000000 N
N20 1.0 0.499207 0.499086 0.699372 Biso 1.000000 N
N21 1.0 0.800621 0.496693 0.000912 Biso 1.000000 N
N22 1.0 0.199404 0.503321 0.999110 Biso 1.000000 N
N23 1.0 0.496457 0.800615 0.000767 Biso 1.000000 N
N24 1.0 0.503552 0.199394 0.999202 Biso 1.000000 N
####################################################################### 
# 
# 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 2554218'
loop_
_audit_author_name
_audit_author_address
'ying jiang'
;Qingdao University
China
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;


_chemical_name_common            'pri                                   '
_cell_length_a                   9.91956
_cell_length_b                   9.96227
_cell_length_c                   10.61932
_cell_angle_alpha                97.40679
_cell_angle_beta                 90.06720
_cell_angle_gamma                89.97513
_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
Co1 1.0 0.000016 -0.000001 0.500000 Biso 1.000000 Co
Co2 1.0 0.499984 -0.000009 -0.000002 Biso 1.000000 Co
Co3 1.0 0.000033 0.500000 -0.000001 Biso 1.000000 Co
Co4 1.0 0.500018 0.500002 0.499999 Biso 1.000000 Co
Fe1 1.0 0.000003 0.000005 -0.000004 Biso 1.000000 Fe
Fe2 1.0 -0.000013 0.499995 0.500001 Biso 1.000000 Fe
Fe3 1.0 0.500063 0.000003 0.500012 Biso 1.000000 Fe
Fe4 1.0 0.499982 0.499987 -0.000056 Biso 1.000000 Fe
C1 1.0 0.000051 0.009086 0.177284 Biso 1.000000 C
C2 1.0 -0.000052 0.990911 0.822716 Biso 1.000000 C
C3 1.0 0.191315 0.000028 0.000109 Biso 1.000000 C
C4 1.0 0.808690 -0.000031 -0.000112 Biso 1.000000 C
C5 1.0 0.999993 0.188295 0.002301 Biso 1.000000 C
C6 1.0 0.000004 0.811704 0.997698 Biso 1.000000 C
C7 1.0 0.000068 0.507953 0.677138 Biso 1.000000 C
C8 1.0 -0.000065 0.492048 0.322862 Biso 1.000000 C
C9 1.0 0.191296 0.500037 0.500113 Biso 1.000000 C
C10 1.0 0.808694 0.499964 0.499889 Biso 1.000000 C
C11 1.0 -0.000008 0.688186 0.501788 Biso 1.000000 C
C12 1.0 0.000010 0.311815 0.498212 Biso 1.000000 C
C13 1.0 0.499826 0.008494 0.677200 Biso 1.000000 C
C14 1.0 0.500152 -0.008503 0.322791 Biso 1.000000 C
C15 1.0 0.691313 -0.000014 0.500050 Biso 1.000000 C
C16 1.0 0.308681 0.000009 0.499943 Biso 1.000000 C
C17 1.0 0.499954 0.188254 0.502071 Biso 1.000000 C
C18 1.0 0.500025 0.811739 0.497923 Biso 1.000000 C
C19 1.0 0.499829 0.508558 0.177230 Biso 1.000000 C
C20 1.0 0.500178 0.491462 0.822790 Biso 1.000000 C
C21 1.0 0.691299 0.499991 0.000059 Biso 1.000000 C
C22 1.0 0.308683 0.500023 -0.000039 Biso 1.000000 C
C23 1.0 0.499972 0.688260 0.002035 Biso 1.000000 C
C24 1.0 0.500033 0.311760 -0.002018 Biso 1.000000 C
N1 1.0 0.000126 -0.007507 0.285665 Biso 1.000000 N
N2 1.0 0.999880 0.007507 0.714335 Biso 1.000000 N
N3 1.0 0.309376 0.000092 0.000211 Biso 1.000000 N
N4 1.0 0.690628 -0.000094 0.999785 Biso 1.000000 N
N5 1.0 0.000034 0.304032 -0.012262 Biso 1.000000 N
N6 1.0 -0.000045 0.695966 0.012261 Biso 1.000000 N
N7 1.0 0.000160 0.490111 0.785192 Biso 1.000000 N
N8 1.0 0.999834 0.509887 0.214807 Biso 1.000000 N
N9 1.0 0.309368 0.500103 0.500231 Biso 1.000000 N
N10 1.0 0.690624 0.499897 0.499769 Biso 1.000000 N
N11 1.0 0.000033 0.803648 0.486210 Biso 1.000000 N
N12 1.0 -0.000037 0.196353 0.513789 Biso 1.000000 N
N13 1.0 0.499518 -0.008740 0.785431 Biso 1.000000 N
N14 1.0 0.500489 0.008738 0.214560 Biso 1.000000 N
N15 1.0 0.809378 -0.000011 0.499852 Biso 1.000000 N
N16 1.0 0.190613 0.000011 0.500149 Biso 1.000000 N
N17 1.0 0.499958 0.303844 0.487006 Biso 1.000000 N
N18 1.0 0.500047 0.696152 0.512995 Biso 1.000000 N
N19 1.0 0.499482 0.491330 0.285463 Biso 1.000000 N
N20 1.0 0.500511 0.508663 0.714552 Biso 1.000000 N
N21 1.0 0.809366 0.499982 0.999829 Biso 1.000000 N
N22 1.0 0.190620 0.500018 0.000166 Biso 1.000000 N
N23 1.0 0.499961 0.803844 -0.013055 Biso 1.000000 N
N24 1.0 0.500037 0.196166 0.013045 Biso 1.000000 N
Ca1 1.0 0.500021 0.250056 0.250063 Biso 1.000000 Ca
Ca2 1.0 0.499971 0.749943 0.749933 Biso 1.000000 Ca
Ca3 1.0 0.000021 0.249026 0.750533 Biso 1.000000 Ca
Ca4 1.0 -0.000010 0.750973 0.249466 Biso 1.000000 Ca
####################################################################### 
# 
# 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 2554220'
loop_
_audit_author_name
_audit_author_address
'ying jiang'
;Qingdao University
China
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;


_chemical_name_common            'MnFe-spin-Ca\(2)                      '
_cell_length_a                   10.41192
_cell_length_b                   10.62742
_cell_length_c                   10.66460
_cell_angle_alpha                84.27258
_cell_angle_beta                 90.01381
_cell_angle_gamma                90.04308
_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
Mn1 1.0 0.000000 -0.000000 0.500002 Biso 1.000000 Mn
Mn2 1.0 0.499999 -0.000000 -0.000000 Biso 1.000000 Mn
Mn3 1.0 0.000000 0.500001 0.000000 Biso 1.000000 Mn
Mn4 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Mn
Fe1 1.0 0.000004 0.000016 0.000005 Biso 1.000000 Fe
Fe2 1.0 0.000000 0.499996 0.500000 Biso 1.000000 Fe
Fe3 1.0 0.500000 -0.000000 0.500000 Biso 1.000000 Fe
Fe4 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Fe
C1 1.0 -0.000006 -0.000260 0.176002 Biso 1.000000 C
C2 1.0 0.000006 0.000254 0.824008 Biso 1.000000 C
C3 1.0 0.182643 0.000015 0.000025 Biso 1.000000 C
C4 1.0 0.817355 -0.000021 -0.000024 Biso 1.000000 C
C5 1.0 0.000055 0.176413 0.000019 Biso 1.000000 C
C6 1.0 -0.000055 0.823584 -0.000018 Biso 1.000000 C
C7 1.0 -0.000003 0.499802 0.675990 Biso 1.000000 C
C8 1.0 0.000003 0.500200 0.324010 Biso 1.000000 C
C9 1.0 0.182639 0.499904 0.500016 Biso 1.000000 C
C10 1.0 0.817362 0.500098 0.499985 Biso 1.000000 C
C11 1.0 -0.000169 0.676412 0.500075 Biso 1.000000 C
C12 1.0 0.000169 0.323590 0.499927 Biso 1.000000 C
C13 1.0 0.499955 -0.000254 0.675966 Biso 1.000000 C
C14 1.0 0.500045 0.000254 0.324034 Biso 1.000000 C
C15 1.0 0.682639 0.000220 0.500016 Biso 1.000000 C
C16 1.0 0.317362 -0.000220 0.499985 Biso 1.000000 C
C17 1.0 0.500135 0.176404 0.500004 Biso 1.000000 C
C18 1.0 0.499865 0.823596 0.499996 Biso 1.000000 C
C19 1.0 0.500037 0.499788 0.175968 Biso 1.000000 C
C20 1.0 0.499963 0.500212 0.824032 Biso 1.000000 C
C21 1.0 0.682633 0.499993 -0.000002 Biso 1.000000 C
C22 1.0 0.317367 0.500007 0.000002 Biso 1.000000 C
C23 1.0 0.500006 0.676417 0.000062 Biso 1.000000 C
C24 1.0 0.499995 0.323583 -0.000062 Biso 1.000000 C
N1 1.0 0.999943 0.020707 0.283047 Biso 1.000000 N
N2 1.0 0.000059 -0.020705 0.716947 Biso 1.000000 N
N3 1.0 0.295315 0.999968 0.000037 Biso 1.000000 N
N4 1.0 0.704683 0.000034 -0.000033 Biso 1.000000 N
N5 1.0 -0.000003 0.283740 0.021230 Biso 1.000000 N
N6 1.0 0.000004 0.716251 -0.021227 Biso 1.000000 N
N7 1.0 0.000004 0.520839 0.783041 Biso 1.000000 N
N8 1.0 -0.000003 0.479161 0.216962 Biso 1.000000 N
N9 1.0 0.295314 0.499606 0.499991 Biso 1.000000 N
N10 1.0 0.704687 0.500394 0.500008 Biso 1.000000 N
N11 1.0 -0.000460 0.783721 0.521365 Biso 1.000000 N
N12 1.0 0.000461 0.216280 0.478637 Biso 1.000000 N
N13 1.0 0.499939 0.020700 0.783045 Biso 1.000000 N
N14 1.0 0.500061 -0.020700 0.216956 Biso 1.000000 N
N15 1.0 0.795313 0.000478 0.499979 Biso 1.000000 N
N16 1.0 0.204688 0.999522 0.500021 Biso 1.000000 N
N17 1.0 0.500387 0.283766 0.521231 Biso 1.000000 N
N18 1.0 0.499613 0.716234 0.478769 Biso 1.000000 N
N19 1.0 0.500012 0.520808 0.283027 Biso 1.000000 N
N20 1.0 0.499988 0.479192 0.716973 Biso 1.000000 N
N21 1.0 0.795312 0.499886 -0.000002 Biso 1.000000 N
N22 1.0 0.204689 0.500113 0.000003 Biso 1.000000 N
N23 1.0 0.499866 0.783726 0.021361 Biso 1.000000 N
N24 1.0 0.500135 0.216274 -0.021361 Biso 1.000000 N
Ca1 1.0 0.500594 0.249966 0.749957 Biso 1.000000 Ca
Ca2 1.0 0.499404 0.750034 0.250043 Biso 1.000000 Ca
Ca3 1.0 -0.000493 0.249941 0.249955 Biso 1.000000 Ca
Ca4 1.0 0.000494 0.750060 0.750049 Biso 1.000000 Ca
####################################################################### 
# 
# 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 2554215'
loop_
_audit_author_name
_audit_author_address
'ying jiang'
;Qingdao University
China
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;
_cell_length_a                   9.90000
_cell_length_b                   9.90000
_cell_length_c                   9.90000
_cell_angle_alpha                89.99720
_cell_angle_beta                 90.19540
_cell_angle_gamma                89.99950
_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
Co1 1.0 0.000000 -0.000000 0.500000 Biso 1.000000 Co
Co2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Co
Co3 1.0 0.000000 0.500000 0.000000 Biso 1.000000 Co
Co4 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Co
Fe1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Fe
Fe2 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Fe
Fe3 1.0 0.499990 -0.000000 0.500000 Biso 1.000000 Fe
Fe4 1.0 0.500000 0.500000 0.999990 Biso 1.000000 Fe
C1 1.0 0.000530 0.000470 0.192610 Biso 1.000000 C
C2 1.0 0.999470 0.999530 0.807390 Biso 1.000000 C
C3 1.0 0.193390 -0.000000 0.000590 Biso 1.000000 C
C4 1.0 0.806610 -0.000000 0.999410 Biso 1.000000 C
C5 1.0 0.999990 0.193400 0.000510 Biso 1.000000 C
C6 1.0 0.000010 0.806600 0.999490 Biso 1.000000 C
C7 1.0 0.000700 0.496520 0.692910 Biso 1.000000 C
C8 1.0 0.999300 0.503480 0.307090 Biso 1.000000 C
C9 1.0 0.193550 0.499990 0.500770 Biso 1.000000 C
C10 1.0 0.806450 0.500010 0.499230 Biso 1.000000 C
C11 1.0 0.999900 0.693020 0.496500 Biso 1.000000 C
C12 1.0 0.000100 0.306980 0.503500 Biso 1.000000 C
C13 1.0 0.496670 0.999990 0.692850 Biso 1.000000 C
C14 1.0 0.503330 0.000010 0.307140 Biso 1.000000 C
C15 1.0 0.693050 0.999990 0.496600 Biso 1.000000 C
C16 1.0 0.306950 0.000010 0.503400 Biso 1.000000 C
C17 1.0 0.499980 0.193560 0.499980 Biso 1.000000 C
C18 1.0 0.500030 0.806440 0.500010 Biso 1.000000 C
C19 1.0 0.496580 0.499990 0.192930 Biso 1.000000 C
C20 1.0 0.503420 0.500010 0.807070 Biso 1.000000 C
C21 1.0 0.692980 0.500000 0.996600 Biso 1.000000 C
C22 1.0 0.307010 0.500000 0.003400 Biso 1.000000 C
C23 1.0 0.500000 0.693580 0.000000 Biso 1.000000 C
C24 1.0 0.500000 0.306420 0.000000 Biso 1.000000 C
N1 1.0 0.001460 0.001690 0.310240 Biso 1.000000 N
N2 1.0 0.998540 0.998310 0.689760 Biso 1.000000 N
N3 1.0 0.310910 -0.000000 0.001510 Biso 1.000000 N
N4 1.0 0.689090 -0.000000 0.998480 Biso 1.000000 N
N5 1.0 0.999980 0.310910 0.001730 Biso 1.000000 N
N6 1.0 0.000020 0.689090 0.998270 Biso 1.000000 N
N7 1.0 0.001550 0.497430 0.810500 Biso 1.000000 N
N8 1.0 0.998450 0.502570 0.189500 Biso 1.000000 N
N9 1.0 0.311050 0.499990 0.501610 Biso 1.000000 N
N10 1.0 0.688950 0.500010 0.498390 Biso 1.000000 N
N11 1.0 0.000000 0.810580 0.497450 Biso 1.000000 N
N12 1.0 -0.000000 0.189420 0.502550 Biso 1.000000 N
N13 1.0 0.497330 0.000010 0.810460 Biso 1.000000 N
N14 1.0 0.502670 0.999990 0.189530 Biso 1.000000 N
N15 1.0 0.810600 -0.000000 0.497340 Biso 1.000000 N
N16 1.0 0.189400 -0.000000 0.502660 Biso 1.000000 N
N17 1.0 0.500000 0.311050 0.500020 Biso 1.000000 N
N18 1.0 0.500000 0.688950 0.499980 Biso 1.000000 N
N19 1.0 0.497210 0.499980 0.310520 Biso 1.000000 N
N20 1.0 0.502790 0.500020 0.689490 Biso 1.000000 N
N21 1.0 0.810560 0.500000 0.997250 Biso 1.000000 N
N22 1.0 0.189440 0.500000 0.002750 Biso 1.000000 N
N23 1.0 0.500000 0.811070 0.000000 Biso 1.000000 N
N24 1.0 0.500000 0.188930 0.000000 Biso 1.000000 N
Ca1 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Ca
Ca2 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Ca
####################################################################### 
# 
# 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 2554217'
loop_
_audit_author_name
_audit_author_address
'ying jiang'
;Qingdao University
China
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;


_chemical_name_common            'MnFe-spin-Ca                          '
_cell_length_a                   9.81559
_cell_length_b                   9.81719
_cell_length_c                   10.05963
_cell_angle_alpha                90.02562
_cell_angle_beta                 90.02411
_cell_angle_gamma                89.99640
_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
Mn1 1.0 0.000020 0.999982 0.500171 Biso 1.000000 Mn
Mn2 1.0 0.500074 0.999974 0.000235 Biso 1.000000 Mn
Mn3 1.0 0.999966 0.499937 0.999856 Biso 1.000000 Mn
Mn4 1.0 0.499977 0.500039 0.499916 Biso 1.000000 Mn
Fe1 1.0 0.000067 0.000000 0.000014 Biso 1.000000 Fe
Fe2 1.0 0.999981 0.500005 0.499872 Biso 1.000000 Fe
Fe3 1.0 0.499965 0.000032 0.500030 Biso 1.000000 Fe
Fe4 1.0 0.499949 0.499977 0.000009 Biso 1.000000 Fe
C1 1.0 0.957561 0.957572 0.176911 Biso 1.000000 C
C2 1.0 0.042485 0.042337 0.823159 Biso 1.000000 C
C3 1.0 0.188073 0.994827 0.035861 Biso 1.000000 C
C4 1.0 0.811962 0.005138 0.964275 Biso 1.000000 C
C5 1.0 0.994918 0.187984 0.035544 Biso 1.000000 C
C6 1.0 0.005087 0.811929 0.964301 Biso 1.000000 C
C7 1.0 0.042406 0.457634 0.676894 Biso 1.000000 C
C8 1.0 0.957626 0.542322 0.322848 Biso 1.000000 C
C9 1.0 0.188030 0.505193 0.464126 Biso 1.000000 C
C10 1.0 0.811971 0.494844 0.535602 Biso 1.000000 C
C11 1.0 0.005101 0.687994 0.535526 Biso 1.000000 C
C12 1.0 0.994933 0.311982 0.464449 Biso 1.000000 C
C13 1.0 0.457568 0.042415 0.677081 Biso 1.000000 C
C14 1.0 0.542421 0.957633 0.323039 Biso 1.000000 C
C15 1.0 0.688020 0.005131 0.535687 Biso 1.000000 C
C16 1.0 0.311995 0.994885 0.464430 Biso 1.000000 C
C17 1.0 0.505057 0.187994 0.464509 Biso 1.000000 C
C18 1.0 0.494870 0.812051 0.535505 Biso 1.000000 C
C19 1.0 0.542653 0.542458 0.176934 Biso 1.000000 C
C20 1.0 0.457272 0.457595 0.823010 Biso 1.000000 C
C21 1.0 0.687986 0.494541 0.964177 Biso 1.000000 C
C22 1.0 0.311929 0.505333 0.035819 Biso 1.000000 C
C23 1.0 0.494908 0.687982 0.964363 Biso 1.000000 C
C24 1.0 0.504985 0.311972 0.035854 Biso 1.000000 C
N1 1.0 0.923861 0.923869 0.284977 Biso 1.000000 N
N2 1.0 0.076293 0.076102 0.715140 Biso 1.000000 N
N3 1.0 0.306978 0.993675 0.049015 Biso 1.000000 N
N4 1.0 0.693066 0.006486 0.951155 Biso 1.000000 N
N5 1.0 0.993834 0.306876 0.048635 Biso 1.000000 N
N6 1.0 0.006068 0.693050 0.951024 Biso 1.000000 N
N7 1.0 0.076146 0.423791 0.784938 Biso 1.000000 N
N8 1.0 0.923941 0.576217 0.214814 Biso 1.000000 N
N9 1.0 0.306910 0.506339 0.450879 Biso 1.000000 N
N10 1.0 0.693103 0.493749 0.548903 Biso 1.000000 N
N11 1.0 0.006291 0.806863 0.548751 Biso 1.000000 N
N12 1.0 0.993743 0.193072 0.451514 Biso 1.000000 N
N13 1.0 0.423669 0.076362 0.785042 Biso 1.000000 N
N14 1.0 0.576412 0.923764 0.215073 Biso 1.000000 N
N15 1.0 0.806904 0.006314 0.548877 Biso 1.000000 N
N16 1.0 0.193104 0.993639 0.451266 Biso 1.000000 N
N17 1.0 0.506223 0.306850 0.451258 Biso 1.000000 N
N18 1.0 0.493690 0.693182 0.548624 Biso 1.000000 N
N19 1.0 0.576466 0.576251 0.284999 Biso 1.000000 N
N20 1.0 0.423554 0.423908 0.714891 Biso 1.000000 N
N21 1.0 0.806863 0.493362 0.950981 Biso 1.000000 N
N22 1.0 0.193040 0.506598 0.048927 Biso 1.000000 N
N23 1.0 0.493676 0.806856 0.951276 Biso 1.000000 N
N24 1.0 0.506242 0.193111 0.049113 Biso 1.000000 N
Ca1 1.0 0.250064 0.249964 0.749615 Biso 1.000000 Ca
Ca2 1.0 0.750049 0.750057 0.250336 Biso 1.000000 Ca
####################################################################### 
# 
# 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 2554216'
loop_
_audit_author_name
_audit_author_address
'ying jiang'
;Qingdao University
China
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;
_cell_length_a                   10.25000
_cell_length_b                   10.25000
_cell_length_c                   10.25000
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_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
Fe1 1.0 0.999980 0.000010 0.500010 Biso 1.000000 Fe
Fe2 1.0 0.500010 0.000000 0.999980 Biso 1.000000 Fe
Fe3 1.0 0.000010 0.500010 0.000010 Biso 1.000000 Fe
Fe4 1.0 0.500000 0.499980 0.500000 Biso 1.000000 Fe
Fe5 1.0 0.000010 0.000010 0.000020 Biso 1.000000 Fe
Fe6 1.0 0.000000 0.500010 0.500020 Biso 1.000000 Fe
Fe7 1.0 0.499970 0.999960 0.499960 Biso 1.000000 Fe
Fe8 1.0 0.500010 0.500000 0.999990 Biso 1.000000 Fe
C1 1.0 0.003140 0.996970 0.186720 Biso 1.000000 C
C2 1.0 0.996870 0.003040 0.813310 Biso 1.000000 C
C3 1.0 0.186710 0.003250 0.003010 Biso 1.000000 C
C4 1.0 0.813300 0.996770 0.997010 Biso 1.000000 C
C5 1.0 0.002850 0.186720 0.997060 Biso 1.000000 C
C6 1.0 0.997160 0.813300 0.002960 Biso 1.000000 C
C7 1.0 0.002120 0.503030 0.686730 Biso 1.000000 C
C8 1.0 0.997880 0.496980 0.313310 Biso 1.000000 C
C9 1.0 0.186720 0.497080 0.502000 Biso 1.000000 C
C10 1.0 0.813280 0.502930 0.498030 Biso 1.000000 C
C11 1.0 0.996910 0.686700 0.503130 Biso 1.000000 C
C12 1.0 0.003090 0.313320 0.496900 Biso 1.000000 C
C13 1.0 0.497060 0.002000 0.686680 Biso 1.000000 C
C14 1.0 0.502910 0.997970 0.313260 Biso 1.000000 C
C15 1.0 0.686670 0.003220 0.496880 Biso 1.000000 C
C16 1.0 0.313290 0.996750 0.503080 Biso 1.000000 C
C17 1.0 0.502760 0.186690 0.502150 Biso 1.000000 C
C18 1.0 0.497220 0.813260 0.497810 Biso 1.000000 C
C19 1.0 0.501990 0.502130 0.186720 Biso 1.000000 C
C20 1.0 0.498030 0.497870 0.813270 Biso 1.000000 C
C21 1.0 0.686710 0.496990 0.002160 Biso 1.000000 C
C22 1.0 0.313320 0.503020 0.997830 Biso 1.000000 C
C23 1.0 0.496890 0.686700 0.002000 Biso 1.000000 C
C24 1.0 0.503120 0.313300 0.997990 Biso 1.000000 C
N1 1.0 0.003510 0.996670 0.300640 Biso 1.000000 N
N2 1.0 0.996470 0.003340 0.699390 Biso 1.000000 N
N3 1.0 0.300630 0.003610 0.003330 Biso 1.000000 N
N4 1.0 0.699380 0.996400 0.996650 Biso 1.000000 N
N5 1.0 0.003190 0.300630 0.996770 Biso 1.000000 N
N6 1.0 0.996830 0.699390 0.003260 Biso 1.000000 N
N7 1.0 0.000860 0.503410 0.800630 Biso 1.000000 N
N8 1.0 0.999150 0.496610 0.199400 Biso 1.000000 N
N9 1.0 0.300630 0.496780 0.500740 Biso 1.000000 N
N10 1.0 0.699370 0.503200 0.499260 Biso 1.000000 N
N11 1.0 0.996540 0.800620 0.503480 Biso 1.000000 N
N12 1.0 0.003440 0.199400 0.496540 Biso 1.000000 N
N13 1.0 0.496760 0.000850 0.800590 Biso 1.000000 N
N14 1.0 0.503250 0.999150 0.199350 Biso 1.000000 N
N15 1.0 0.800590 0.003560 0.496600 Biso 1.000000 N
N16 1.0 0.199370 0.996440 0.503410 Biso 1.000000 N
N17 1.0 0.503050 0.300600 0.500940 Biso 1.000000 N
N18 1.0 0.496950 0.699350 0.499050 Biso 1.000000 N
N19 1.0 0.500800 0.500890 0.300620 Biso 1.000000 N
N20 1.0 0.499210 0.499090 0.699370 Biso 1.000000 N
N21 1.0 0.800620 0.496690 0.000910 Biso 1.000000 N
N22 1.0 0.199400 0.503320 0.999110 Biso 1.000000 N
N23 1.0 0.496460 0.800610 0.000770 Biso 1.000000 N
N24 1.0 0.503550 0.199390 0.999200 Biso 1.000000 N
Ca1 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Ca
Ca2 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Ca
