# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_2
_database_code_depnum_ccdc_archive 'CCDC 2525089'
loop_
_audit_author_name
_audit_author_address
'Deepika Tanwar'
;IISER Bhopal
India
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-26 downloaded from the CCDC.
;
_cell_length_a                   7.52(2)
_cell_length_b                   7.51(2)
_cell_length_c                   7.894(6)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     445.815244
_space_group_name_H-M_alt        'P n m a'
_space_group_IT_number           62

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

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
W1 1.0 0.029000 0.250000 0.031000 Uani 0.007346 W
W2 1.0 0.030000 0.250000 0.532000 Uani 0.016085 W
O1 1.0 0.000000 0.000000 0.000000 Uani 0.025330 O
O2 1.0 0.000000 0.000000 0.500000 Uani 0.025330 O
O3 1.0 0.269000 0.250000 0.027000 Uani 0.025330 O
O4 1.0 0.278000 0.250000 0.471000 Uani 0.025330 O
O5 1.0 0.004000 0.250000 0.262000 Uani 0.025330 O
O6 1.0 0.015000 0.250000 0.776000 Uani 0.025330 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_3
_database_code_depnum_ccdc_archive 'CCDC 2525090'
loop_
_audit_author_name
_audit_author_address
'Deepika Tanwar'
;IISER Bhopal
India
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-26 downloaded from the CCDC.
;
_cell_length_a                   8.589746
_cell_length_b                   8.589746
_cell_length_c                   8.589746
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     633.783659
_space_group_name_H-M_alt        'F d -3 m'
_space_group_IT_number           227

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

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
Ti1 1.0 0.245000 0.245000 0.245000 Uani ? Ti
C1 1.0 0.000000 0.000000 0.000000 Uani ? C

####################################################################### 
# 
# 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 2525088'
loop_
_audit_author_name
_audit_author_address
'Deepika Tanwar'
;IISER Bhopal
India
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-26 downloaded from the CCDC.
;
_cell_length_a                   8.790(10)
_cell_length_b                   8.790(10)
_cell_length_c                   8.790(10)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     679.151430
_space_group_name_H-M_alt        'F d -3 m'
_space_group_IT_number           227

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

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
Co1 0.6667 0.375000 0.375000 0.375000 Uani ? Co
Mn1 0.3333 0.375000 0.375000 0.375000 Uani ? Mn
Co2 0.6667 0.000000 0.000000 0.000000 Uani ? Co
Mn2 0.3333 0.000000 0.000000 0.000000 Uani ? Mn
O1 1.0 0.236000 0.236000 0.236000 Uani ? 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_201314-ICSD
_database_code_depnum_ccdc_archive 'CCDC 2525087'
loop_
_audit_author_name
_audit_author_address
'Deepika Tanwar'
;IISER Bhopal
India
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-26 downloaded from the CCDC.
;
_database_code_ICSD              201314
_audit_creation_date             1982-12-31
_chemical_name_common            'Manganese dicobalt tetraoxide'
_chemical_formula_structural     'Mn Co2 O4'
_chemical_formula_sum            'Co2 Mn1 O4'
_chemical_name_structure_type    MgAl2O4
_exptl_crystal_density_diffrn    5.54
_cell_length_a                   8.28(2)
_cell_length_b                   8.28
_cell_length_c                   8.28
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     567.66
_cell_formula_units_Z            8
_space_group_name_H-M_alt        'F d -3 m Z'
_space_group_IT_number           227
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-z, y+3/4, x+3/4'
2 'z+3/4, -y, x+3/4'
3 'z+3/4, y+3/4, -x'
4 '-z, -y, -x'
5 'y+3/4, x+3/4, -z'
6 '-y, x+3/4, z+3/4'
7 'y+3/4, -x, z+3/4'
8 '-y, -x, -z'
9 'x+3/4, -z, y+3/4'
10 'x+3/4, z+3/4, -y'
11 '-x, z+3/4, y+3/4'
12 '-x, -z, -y'
13 '-z, x+3/4, y+3/4'
14 'z+3/4, x+3/4, -y'
15 'z+3/4, -x, y+3/4'
16 '-z, -x, -y'
17 'y+3/4, -z, x+3/4'
18 '-y, z+3/4, x+3/4'
19 'y+3/4, z+3/4, -x'
20 '-y, -z, -x'
21 'x+3/4, y+3/4, -z'
22 'x+3/4, -y, z+3/4'
23 '-x, y+3/4, z+3/4'
24 '-x, -y, -z'
25 'z, -y+1/4, -x+1/4'
26 '-z+1/4, y, -x+1/4'
27 '-z+1/4, -y+1/4, x'
28 'z, y, x'
29 '-y+1/4, -x+1/4, z'
30 'y, -x+1/4, -z+1/4'
31 '-y+1/4, x, -z+1/4'
32 'y, x, z'
33 '-x+1/4, z, -y+1/4'
34 '-x+1/4, -z+1/4, y'
35 'x, -z+1/4, -y+1/4'
36 'x, z, y'
37 'z, -x+1/4, -y+1/4'
38 '-z+1/4, -x+1/4, y'
39 '-z+1/4, x, -y+1/4'
40 'z, x, y'
41 '-y+1/4, z, -x+1/4'
42 'y, -z+1/4, -x+1/4'
43 '-y+1/4, -z+1/4, x'
44 'y, z, x'
45 '-x+1/4, -y+1/4, z'
46 '-x+1/4, y, -z+1/4'
47 'x, -y+1/4, -z+1/4'
48 'x, y, z'
49 '-z, y+1/4, x+1/4'
50 'z+3/4, -y+1/2, x+1/4'
51 'z+3/4, y+1/4, -x+1/2'
52 '-z, -y+1/2, -x+1/2'
53 'y+3/4, x+1/4, -z+1/2'
54 '-y, x+1/4, z+1/4'
55 'y+3/4, -x+1/2, z+1/4'
56 '-y, -x+1/2, -z+1/2'
57 'x+3/4, -z+1/2, y+1/4'
58 'x+3/4, z+1/4, -y+1/2'
59 '-x, z+1/4, y+1/4'
60 '-x, -z+1/2, -y+1/2'
61 '-z, x+1/4, y+1/4'
62 'z+3/4, x+1/4, -y+1/2'
63 'z+3/4, -x+1/2, y+1/4'
64 '-z, -x+1/2, -y+1/2'
65 'y+3/4, -z+1/2, x+1/4'
66 '-y, z+1/4, x+1/4'
67 'y+3/4, z+1/4, -x+1/2'
68 '-y, -z+1/2, -x+1/2'
69 'x+3/4, y+1/4, -z+1/2'
70 'x+3/4, -y+1/2, z+1/4'
71 '-x, y+1/4, z+1/4'
72 '-x, -y+1/2, -z+1/2'
73 'z, -y+3/4, -x+3/4'
74 '-z+1/4, y+1/2, -x+3/4'
75 '-z+1/4, -y+3/4, x+1/2'
76 'z, y+1/2, x+1/2'
77 '-y+1/4, -x+3/4, z+1/2'
78 'y, -x+3/4, -z+3/4'
79 '-y+1/4, x+1/2, -z+3/4'
80 'y, x+1/2, z+1/2'
81 '-x+1/4, z+1/2, -y+3/4'
82 '-x+1/4, -z+3/4, y+1/2'
83 'x, -z+3/4, -y+3/4'
84 'x, z+1/2, y+1/2'
85 'z, -x+3/4, -y+3/4'
86 '-z+1/4, -x+3/4, y+1/2'
87 '-z+1/4, x+1/2, -y+3/4'
88 'z, x+1/2, y+1/2'
89 '-y+1/4, z+1/2, -x+3/4'
90 'y, -z+3/4, -x+3/4'
91 '-y+1/4, -z+3/4, x+1/2'
92 'y, z+1/2, x+1/2'
93 '-x+1/4, -y+3/4, z+1/2'
94 '-x+1/4, y+1/2, -z+3/4'
95 'x, -y+3/4, -z+3/4'
96 'x, y+1/2, z+1/2'
97 '-z+1/2, y+3/4, x+1/4'
98 'z+1/4, -y, x+1/4'
99 'z+1/4, y+3/4, -x+1/2'
100 '-z+1/2, -y, -x+1/2'
101 'y+1/4, x+3/4, -z+1/2'
102 '-y+1/2, x+3/4, z+1/4'
103 'y+1/4, -x, z+1/4'
104 '-y+1/2, -x, -z+1/2'
105 'x+1/4, -z, y+1/4'
106 'x+1/4, z+3/4, -y+1/2'
107 '-x+1/2, z+3/4, y+1/4'
108 '-x+1/2, -z, -y+1/2'
109 '-z+1/2, x+3/4, y+1/4'
110 'z+1/4, x+3/4, -y+1/2'
111 'z+1/4, -x, y+1/4'
112 '-z+1/2, -x, -y+1/2'
113 'y+1/4, -z, x+1/4'
114 '-y+1/2, z+3/4, x+1/4'
115 'y+1/4, z+3/4, -x+1/2'
116 '-y+1/2, -z, -x+1/2'
117 'x+1/4, y+3/4, -z+1/2'
118 'x+1/4, -y, z+1/4'
119 '-x+1/2, y+3/4, z+1/4'
120 '-x+1/2, -y, -z+1/2'
121 'z+1/2, -y+1/4, -x+3/4'
122 '-z+3/4, y, -x+3/4'
123 '-z+3/4, -y+1/4, x+1/2'
124 'z+1/2, y, x+1/2'
125 '-y+3/4, -x+1/4, z+1/2'
126 'y+1/2, -x+1/4, -z+3/4'
127 '-y+3/4, x, -z+3/4'
128 'y+1/2, x, z+1/2'
129 '-x+3/4, z, -y+3/4'
130 '-x+3/4, -z+1/4, y+1/2'
131 'x+1/2, -z+1/4, -y+3/4'
132 'x+1/2, z, y+1/2'
133 'z+1/2, -x+1/4, -y+3/4'
134 '-z+3/4, -x+1/4, y+1/2'
135 '-z+3/4, x, -y+3/4'
136 'z+1/2, x, y+1/2'
137 '-y+3/4, z, -x+3/4'
138 'y+1/2, -z+1/4, -x+3/4'
139 '-y+3/4, -z+1/4, x+1/2'
140 'y+1/2, z, x+1/2'
141 '-x+3/4, -y+1/4, z+1/2'
142 '-x+3/4, y, -z+3/4'
143 'x+1/2, -y+1/4, -z+3/4'
144 'x+1/2, y, z+1/2'
145 '-z+1/2, y+1/4, x+3/4'
146 'z+1/4, -y+1/2, x+3/4'
147 'z+1/4, y+1/4, -x'
148 '-z+1/2, -y+1/2, -x'
149 'y+1/4, x+1/4, -z'
150 '-y+1/2, x+1/4, z+3/4'
151 'y+1/4, -x+1/2, z+3/4'
152 '-y+1/2, -x+1/2, -z'
153 'x+1/4, -z+1/2, y+3/4'
154 'x+1/4, z+1/4, -y'
155 '-x+1/2, z+1/4, y+3/4'
156 '-x+1/2, -z+1/2, -y'
157 '-z+1/2, x+1/4, y+3/4'
158 'z+1/4, x+1/4, -y'
159 'z+1/4, -x+1/2, y+3/4'
160 '-z+1/2, -x+1/2, -y'
161 'y+1/4, -z+1/2, x+3/4'
162 '-y+1/2, z+1/4, x+3/4'
163 'y+1/4, z+1/4, -x'
164 '-y+1/2, -z+1/2, -x'
165 'x+1/4, y+1/4, -z'
166 'x+1/4, -y+1/2, z+3/4'
167 '-x+1/2, y+1/4, z+3/4'
168 '-x+1/2, -y+1/2, -z'
169 'z+1/2, -y+3/4, -x+1/4'
170 '-z+3/4, y+1/2, -x+1/4'
171 '-z+3/4, -y+3/4, x'
172 'z+1/2, y+1/2, x'
173 '-y+3/4, -x+3/4, z'
174 'y+1/2, -x+3/4, -z+1/4'
175 '-y+3/4, x+1/2, -z+1/4'
176 'y+1/2, x+1/2, z'
177 '-x+3/4, z+1/2, -y+1/4'
178 '-x+3/4, -z+3/4, y'
179 'x+1/2, -z+3/4, -y+1/4'
180 'x+1/2, z+1/2, y'
181 'z+1/2, -x+3/4, -y+1/4'
182 '-z+3/4, -x+3/4, y'
183 '-z+3/4, x+1/2, -y+1/4'
184 'z+1/2, x+1/2, y'
185 '-y+3/4, z+1/2, -x+1/4'
186 'y+1/2, -z+3/4, -x+1/4'
187 '-y+3/4, -z+3/4, x'
188 'y+1/2, z+1/2, x'
189 '-x+3/4, -y+3/4, z'
190 '-x+3/4, y+1/2, -z+1/4'
191 'x+1/2, -y+3/4, -z+1/4'
192 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2
Mn2+ 2
Co3+ 3
Mn3+ 3
O2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Co1 Co2+ 8 a 0.125 0.125 0.125 . 0.6667
Mn1 Mn2+ 8 a 0.125 0.125 0.125 . 0.3333
Co2 Co3+ 16 d 0.5 0.5 0.5 . 0.6667
Mn2 Mn3+ 16 d 0.5 0.5 0.5 . 0.3333
O1 O2- 32 e 0.264 0.264 0.264 . 1.
