# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2011265'
loop_
_audit_author_name
_audit_author_address
'Jairo Roa-Rojas'
;Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia
Colombia
;
_audit_update_record             
;
2020-06-20 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;


_chemical_name_common            'from C:/GSAS/MyWork/SmBiFe2O6 -Reload/'
_cell_length_a                   5.61968(16)
_cell_length_b                   7.77746(24)
_cell_length_c                   5.42661(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_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
Sm 0.5000 0.549730 0.250000 0.007544 Uiso 0.013306 Sm
Bi 0.5000 0.549730 0.250000 0.007544 Uiso 0.013306 Bi
Fe 1.0 0.000000 0.000000 0.000000 Uiso 0.008286 Fe
O1 1.0 0.978149 0.250000 0.895308 Uiso 0.005475 O-
O2 1.0 0.305624 0.037266 0.198408 Uiso 0.029975 O-
