# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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
_database_code_depnum_ccdc_archive 'CCDC 2263389'
loop_
_audit_author_name
_audit_author_address
'Xuechun Xiao'
;School of Materials and Energy, Yunnan University
China
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

_chemical_name_common            MgCo2O4(new)
_cell_length_a                   8.422500
_cell_length_b                   8.422500
_cell_length_c                   8.422500
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     597.479496
_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
Mg1 1.0 0.000000 0.000000 0.000000 Uiso ? Mg
Mg2 1.0 0.000000 0.500000 0.500000 Uiso ? Mg
Mg3 1.0 0.500000 0.000000 0.500000 Uiso ? Mg
La4 1.0 0.500000 0.500000 0.000000 Uiso ? La
Mg5 1.0 0.750000 0.250000 0.750000 Uiso ? Mg
Mg6 1.0 0.250000 0.250000 0.250000 Uiso ? Mg
Mg7 1.0 0.250000 0.750000 0.750000 Uiso ? Mg
Mg8 1.0 0.750000 0.750000 0.250000 Uiso ? Mg
Co9 1.0 0.125000 0.125000 0.625000 Uiso ? Co
Co10 1.0 0.625000 0.625000 0.625000 Uiso ? Co
Co11 1.0 0.875000 0.375000 0.125000 Uiso ? Co
Co12 1.0 0.375000 0.625000 0.375000 Uiso ? Co
Co13 1.0 0.375000 0.125000 0.875000 Uiso ? Co
Co14 1.0 0.625000 0.875000 0.875000 Uiso ? Co
Co15 1.0 0.125000 0.875000 0.375000 Uiso ? Co
Co16 1.0 0.625000 0.125000 0.125000 Uiso ? Co
Co17 1.0 0.375000 0.375000 0.625000 Uiso ? Co
Co18 1.0 0.875000 0.625000 0.875000 Uiso ? Co
Co19 1.0 0.125000 0.625000 0.125000 Uiso ? Co
Co20 1.0 0.625000 0.375000 0.375000 Uiso ? Co
Co21 1.0 0.875000 0.875000 0.625000 Uiso ? Co
Co22 1.0 0.375000 0.875000 0.125000 Uiso ? Co
Co23 1.0 0.125000 0.375000 0.875000 Uiso ? Co
Co24 1.0 0.875000 0.125000 0.375000 Uiso ? Co
O25 1.0 0.111860 0.111860 0.388140 Uiso ? O
O26 1.0 0.888140 0.388140 0.888140 Uiso ? O
O27 1.0 0.388140 0.611860 0.611860 Uiso ? O
O28 1.0 0.611860 0.888140 0.111860 Uiso ? O
O29 1.0 0.388140 0.111860 0.111860 Uiso ? O
O30 1.0 0.888140 0.888140 0.388140 Uiso ? O
O31 1.0 0.611860 0.388140 0.611860 Uiso ? O
O32 1.0 0.111860 0.611860 0.888140 Uiso ? O
O33 1.0 0.111860 0.388140 0.111860 Uiso ? O
O34 1.0 0.388140 0.888140 0.888140 Uiso ? O
O35 1.0 0.388140 0.388140 0.388140 Uiso ? O
O36 1.0 0.611860 0.611860 0.388140 Uiso ? O
O37 1.0 0.888140 0.111860 0.611860 Uiso ? O
O38 1.0 0.861860 0.361860 0.361860 Uiso ? O
O39 1.0 0.861860 0.861860 0.861860 Uiso ? O
O40 1.0 0.138140 0.138140 0.861860 Uiso ? O
O41 1.0 0.361860 0.638140 0.138140 Uiso ? O
O42 1.0 0.638140 0.861860 0.638140 Uiso ? O
O43 1.0 0.861860 0.638140 0.638140 Uiso ? O
O44 1.0 0.638140 0.138140 0.361860 Uiso ? O
O45 1.0 0.138140 0.861860 0.138140 Uiso ? O
O46 1.0 0.361860 0.361860 0.861860 Uiso ? O
O47 1.0 0.138140 0.361860 0.638140 Uiso ? O
O48 1.0 0.638140 0.638140 0.861860 Uiso ? O
O49 1.0 0.361860 0.861860 0.361860 Uiso ? O
O50 1.0 0.861860 0.138140 0.138140 Uiso ? O
O51 1.0 0.638140 0.361860 0.138140 Uiso ? O
O52 1.0 0.138140 0.638140 0.361860 Uiso ? O
O53 1.0 0.361860 0.138140 0.638140 Uiso ? O
O54 1.0 0.888140 0.611860 0.111860 Uiso ? O
O55 1.0 0.611860 0.111860 0.888140 Uiso ? O
O56 1.0 0.111860 0.888140 0.611860 Uiso ? O
