# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 2445463'
loop_
_audit_author_name
_audit_author_address
'Jairo Roa-Rojas'
;Physics of Novel Materials Group, Physics Department, National University of Colombia
Colombia
;
_audit_update_record             
;
2025-04-20 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_length_a                   5.398332
_cell_length_b                   5.427071
_cell_length_c                   7.651202
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.061096
_cell_volume                     224.158155
_space_group_name_H-M_alt        'P 21/n'
_space_group_IT_number           14

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_B_iso_or_equiv
_atom_site_type_symbol
Ca 1.0 0.508200 0.527200 0.249800 Biso 1.000000 Ca
Ti 1.0 0.000000 0.500000 0.000000 Biso 1.000000 Ti
Fe 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Fe
O 1.0 0.218800 0.214800 -0.033800 Biso 1.000000 O
O 1.0 0.286500 0.719900 -0.033900 Biso 1.000000 O
O 1.0 0.432300 -0.008700 0.247400 Biso 1.000000 O
