# 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.cc2d5r0c
_database_code_depnum_ccdc_archive 'CCDC 2210052'
loop_
_audit_author_name
_audit_author_address
'DeHe Zhang'
;Central South University
China
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;


_chemical_name_common            'Gd Cl Br                              '
_cell_length_a                   3.84359
_cell_length_b                   3.84359
_cell_length_c                   22.28100
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_space_group_name_H-M_alt        C3v
_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
Gd1 1.0 0.333333 0.666667 0.495504 Biso 1.000000 Gd
Cl1 1.0 0.666667 0.333333 0.418698 Biso 1.000000 Cl
Br1 1.0 0.666667 0.333333 0.581310 Biso 1.000000 Br
####################################################################### 
# 
# 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 2210054'
loop_
_audit_author_name
_audit_author_address
'Dehe Zhang'
;Central South University
China
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;


_chemical_name_common            'Gd Br I                               '
_cell_length_a                   4.02678
_cell_length_b                   4.02678
_cell_length_c                   23.18064
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_space_group_name_H-M_alt        C3v
_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
Gd1 1.0 0.333333 0.666667 0.494466 Biso 1.000000 Gd
Br1 1.0 0.666667 0.333333 0.415359 Biso 1.000000 Br
I1 1.0 0.666667 0.333333 0.584595 Biso 1.000000 I
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2210053'
loop_
_audit_author_name
_audit_author_address
'DeHe Zhang'
;Central South University
China
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;


_chemical_name_common            'Gd Cl I                               '
_cell_length_a                   3.96739
_cell_length_b                   3.96739
_cell_length_c                   21.98157
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_space_group_name_H-M_alt        C3v
_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
Gd1 1.0 0.333333 0.666667 0.489576 Biso 1.000000 Gd
Cl1 1.0 0.666667 0.333333 0.414192 Biso 1.000000 Cl
I1 1.0 0.666667 0.333333 0.585810 Biso 1.000000 I
