# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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
_audit_block_doi                 10.25505/fiz.icsd.cc2dj5rw
_database_code_depnum_ccdc_archive 'CCDC 2220088'
loop_
_audit_author_name
_audit_author_address
'Kong Juntao' XianUniversityofScienceandTechnology
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;


_chemical_name_common            'unitcell-POSCAR                       '
_cell_length_a                   4.11033
_cell_length_b                   4.11037
_cell_length_c                   21.60965
_cell_angle_alpha                89.99986
_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
Mn1 1.0 0.250000 0.380490 0.499999 Biso 1.000000 Mn
Mn2 1.0 0.750000 0.880492 0.500001 Biso 1.000000 Mn
B1 1.0 0.250000 0.880502 0.499917 Biso 1.000000 B
B2 1.0 0.750000 0.380506 0.500083 Biso 1.000000 B
