# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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 2192536'
loop_
_audit_author_name
_audit_author_address
'liqiong yang'
;Northeast Normal University
China
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;

_chemical_name_common            '   Crystal structure and single-crysta'
_cell_length_a                   9.2983(4)
_cell_length_b                   9.2983(4)
_cell_length_c                   7.2601(4)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     543.601087
_space_group_name_H-M_alt        'R 3 2'
_space_group_IT_number           155

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

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
Gd1 1.0 0.000000 0.000000 0.000000 Uiso 0.031200 Gd
Al1 1.0000 0.5550(5) 0.000000 0.000000 Uiso 0.023000 Al
B1 1.0 0.000000 0.000000 0.500000 Uiso 0.061000 B
B2 1.0000 0.418(5) 0.000000 0.500000 Uiso 0.048000 B
O1 1.0000 -0.1463(8) 0.000000 0.500000 Uiso 0.024000 O
O2 1.0000 0.572(2) 0.000000 0.500000 Uiso 0.003210 O
O3 1.0000 0.8658(8) 0.2940(7) 0.5543(10) Uiso 0.028000 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2192537'
loop_
_audit_author_name
_audit_author_address
'liqiong yang'
;Northeast Normal University
China
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;

_chemical_name_common            '   Crystal structure and single-crysta'
_cell_length_a                   9.2983(4)
_cell_length_b                   9.2983(4)
_cell_length_c                   7.2598(4)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     543.578629
_space_group_name_H-M_alt        'R 3 2'
_space_group_IT_number           155

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

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
Gd1 0.880033 0.000000 0.000000 0.000000 Uiso 0.020000 Gd
Dy1 0.049940 0.000000 0.000000 0.000000 Uiso 0.020000 Dy
Eu1 0.070027 0.000000 0.000000 0.000000 Uiso 0.020000 Eu
Al1 1.00000 0.5549(5) 0.000000 0.000000 Uiso 0.004000 Al
B1 1.00000 0.000000 0.000000 0.500000 Uiso 0.063000 B
B2 1.00000 0.421(6) 0.000000 0.500000 Uiso 0.061000 B
O1 1.00000 -0.1458(9) 0.000000 0.500000 Uiso 0.016000 O
O2 1.00000 0.572(2) 0.000000 0.500000 Uiso 0.006420 O
O3 1.00000 0.8637(9) 0.2935(8) 0.5547(11) Uiso 0.015000 O
