# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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                 10.5517/ccdc.csd.cc20cxz9
_database_code_depnum_ccdc_archive 'CCDC 1858511'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.18760
_cell_length_b                   10.18571
_cell_length_c                   10.18571
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Co1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Co
Co2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Co
Co3 1.0 0.500000 0.500000 -0.000000 Biso 1.000000 Co
Co4 1.0 0.000000 0.000000 -0.000000 Biso 1.000000 Co
Cl1 1.0 0.761917 0.500000 0.500000 Biso 1.000000 Cl
Cl2 1.0 0.238083 0.500000 0.500000 Biso 1.000000 Cl
Cl3 1.0 0.500000 0.761103 0.500000 Biso 1.000000 Cl
Cl4 1.0 0.500000 0.238897 0.500000 Biso 1.000000 Cl
Cl5 1.0 0.500000 0.500000 0.761103 Biso 1.000000 Cl
Cl6 1.0 0.500000 0.500000 0.238897 Biso 1.000000 Cl
Cl7 1.0 0.761917 0.000000 -0.000000 Biso 1.000000 Cl
Cl8 1.0 0.238083 0.000000 -0.000000 Biso 1.000000 Cl
Cl9 1.0 0.500000 0.261103 -0.000000 Biso 1.000000 Cl
Cl10 1.0 0.500000 0.738897 -0.000000 Biso 1.000000 Cl
Cl11 1.0 0.500000 0.000000 0.261103 Biso 1.000000 Cl
Cl12 1.0 0.500000 0.000000 0.738897 Biso 1.000000 Cl
Cl13 1.0 0.261917 0.500000 -0.000000 Biso 1.000000 Cl
Cl14 1.0 0.738083 0.500000 -0.000000 Biso 1.000000 Cl
Cl15 1.0 0.000000 0.761103 -0.000000 Biso 1.000000 Cl
Cl16 1.0 0.000000 0.238897 -0.000000 Biso 1.000000 Cl
Cl17 1.0 0.000000 0.500000 0.261103 Biso 1.000000 Cl
Cl18 1.0 0.000000 0.500000 0.738897 Biso 1.000000 Cl
Cl19 1.0 0.261917 0.000000 0.500000 Biso 1.000000 Cl
Cl20 1.0 0.738083 0.000000 0.500000 Biso 1.000000 Cl
Cl21 1.0 0.000000 0.261103 0.500000 Biso 1.000000 Cl
Cl22 1.0 0.000000 0.738897 0.500000 Biso 1.000000 Cl
Cl23 1.0 0.000000 0.000000 0.761103 Biso 1.000000 Cl
Cl24 1.0 0.000000 0.000000 0.238897 Biso 1.000000 Cl
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 -0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 -0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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 1858509'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   11.88790
_cell_length_b                   11.88790
_cell_length_c                   11.88790
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
V1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 V
V2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 V
V3 1.0 0.500000 0.500000 -0.000000 Biso 1.000000 V
V4 1.0 -0.000000 0.000000 -0.000000 Biso 1.000000 V
I1 1.0 0.753197 0.500000 0.500000 Biso 1.000000 I
I2 1.0 0.246803 0.500000 0.500000 Biso 1.000000 I
I3 1.0 0.500000 0.753197 0.500000 Biso 1.000000 I
I4 1.0 0.500000 0.246803 0.500000 Biso 1.000000 I
I5 1.0 0.500000 0.500000 0.753197 Biso 1.000000 I
I6 1.0 0.500000 0.500000 0.246803 Biso 1.000000 I
I7 1.0 0.753197 -0.000000 -0.000000 Biso 1.000000 I
I8 1.0 0.246803 0.000000 -0.000000 Biso 1.000000 I
I9 1.0 0.500000 0.253197 -0.000000 Biso 1.000000 I
I10 1.0 0.500000 0.746803 -0.000000 Biso 1.000000 I
I11 1.0 0.500000 -0.000000 0.253197 Biso 1.000000 I
I12 1.0 0.500000 0.000000 0.746803 Biso 1.000000 I
I13 1.0 0.253197 0.500000 -0.000000 Biso 1.000000 I
I14 1.0 0.746803 0.500000 -0.000000 Biso 1.000000 I
I15 1.0 -0.000000 0.753197 -0.000000 Biso 1.000000 I
I16 1.0 0.000000 0.246803 -0.000000 Biso 1.000000 I
I17 1.0 0.000000 0.500000 0.253197 Biso 1.000000 I
I18 1.0 -0.000000 0.500000 0.746803 Biso 1.000000 I
I19 1.0 0.253197 -0.000000 0.500000 Biso 1.000000 I
I20 1.0 0.746803 0.000000 0.500000 Biso 1.000000 I
I21 1.0 -0.000000 0.253197 0.500000 Biso 1.000000 I
I22 1.0 0.000000 0.746803 0.500000 Biso 1.000000 I
I23 1.0 0.000000 -0.000000 0.753197 Biso 1.000000 I
I24 1.0 -0.000000 0.000000 0.246803 Biso 1.000000 I
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 -0.000000 -0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 -0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 -0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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 1858508'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.49478
_cell_length_b                   10.49478
_cell_length_c                   10.49478
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
V1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 V
V2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 V
V3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 V
V4 1.0 -0.000000 0.000000 0.000000 Biso 1.000000 V
Cl1 1.0 0.755811 0.500000 0.500000 Biso 1.000000 Cl
Cl2 1.0 0.244189 0.500000 0.500000 Biso 1.000000 Cl
Cl3 1.0 0.500000 0.755811 0.500000 Biso 1.000000 Cl
Cl4 1.0 0.500000 0.244189 0.500000 Biso 1.000000 Cl
Cl5 1.0 0.500000 0.500000 0.755811 Biso 1.000000 Cl
Cl6 1.0 0.500000 0.500000 0.244189 Biso 1.000000 Cl
Cl7 1.0 0.755811 0.000000 0.000000 Biso 1.000000 Cl
Cl8 1.0 0.244189 0.000000 0.000000 Biso 1.000000 Cl
Cl9 1.0 0.500000 0.255811 0.000000 Biso 1.000000 Cl
Cl10 1.0 0.500000 0.744189 0.000000 Biso 1.000000 Cl
Cl11 1.0 0.500000 0.000000 0.255811 Biso 1.000000 Cl
Cl12 1.0 0.500000 0.000000 0.744189 Biso 1.000000 Cl
Cl13 1.0 0.255811 0.500000 0.000000 Biso 1.000000 Cl
Cl14 1.0 0.744189 0.500000 0.000000 Biso 1.000000 Cl
Cl15 1.0 -0.000000 0.755811 0.000000 Biso 1.000000 Cl
Cl16 1.0 0.000000 0.244189 0.000000 Biso 1.000000 Cl
Cl17 1.0 -0.000000 0.500000 0.255811 Biso 1.000000 Cl
Cl18 1.0 0.000000 0.500000 0.744189 Biso 1.000000 Cl
Cl19 1.0 0.255811 0.000000 0.500000 Biso 1.000000 Cl
Cl20 1.0 0.744189 0.000000 0.500000 Biso 1.000000 Cl
Cl21 1.0 -0.000000 0.255811 0.500000 Biso 1.000000 Cl
Cl22 1.0 0.000000 0.744189 0.500000 Biso 1.000000 Cl
Cl23 1.0 -0.000000 0.000000 0.755811 Biso 1.000000 Cl
Cl24 1.0 0.000000 0.000000 0.244189 Biso 1.000000 Cl
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1858498'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   k
_cell_length_a                   11.10080
_cell_length_b                   11.10080
_cell_length_c                   11.10080
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Mn1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Mn
Mn2 1.0 0.500000 -0.000000 0.500000 Biso 1.000000 Mn
Mn3 1.0 0.500000 0.500000 -0.000000 Biso 1.000000 Mn
Mn4 1.0 0.000000 -0.000000 0.000000 Biso 1.000000 Mn
Br1 1.0 0.754054 0.500000 0.500000 Biso 1.000000 Br
Br2 1.0 0.245946 0.500000 0.500000 Biso 1.000000 Br
Br3 1.0 0.500000 0.754054 0.500000 Biso 1.000000 Br
Br4 1.0 0.500000 0.245946 0.500000 Biso 1.000000 Br
Br5 1.0 0.500000 0.500000 0.754054 Biso 1.000000 Br
Br6 1.0 0.500000 0.500000 0.245946 Biso 1.000000 Br
Br7 1.0 0.754054 -0.000000 -0.000000 Biso 1.000000 Br
Br8 1.0 0.245946 -0.000000 0.000000 Biso 1.000000 Br
Br9 1.0 0.500000 0.254054 -0.000000 Biso 1.000000 Br
Br10 1.0 0.500000 0.745946 0.000000 Biso 1.000000 Br
Br11 1.0 0.500000 -0.000000 0.254054 Biso 1.000000 Br
Br12 1.0 0.500000 -0.000000 0.745946 Biso 1.000000 Br
Br13 1.0 0.254054 0.500000 -0.000000 Biso 1.000000 Br
Br14 1.0 0.745946 0.500000 0.000000 Biso 1.000000 Br
Br15 1.0 0.000000 0.754054 -0.000000 Biso 1.000000 Br
Br16 1.0 0.000000 0.245946 0.000000 Biso 1.000000 Br
Br17 1.0 0.000000 0.500000 0.254054 Biso 1.000000 Br
Br18 1.0 0.000000 0.500000 0.745946 Biso 1.000000 Br
Br19 1.0 0.254054 -0.000000 0.500000 Biso 1.000000 Br
Br20 1.0 0.745946 -0.000000 0.500000 Biso 1.000000 Br
Br21 1.0 0.000000 0.254054 0.500000 Biso 1.000000 Br
Br22 1.0 0.000000 0.745946 0.500000 Biso 1.000000 Br
Br23 1.0 0.000000 -0.000000 0.754054 Biso 1.000000 Br
Br24 1.0 0.000000 -0.000000 0.245946 Biso 1.000000 Br
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 -0.000000 -0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 -0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1858513'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.90152
_cell_length_b                   10.98668
_cell_length_c                   10.98668
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Cr1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Cr
Cr2 1.0 0.500000 -0.000000 0.500000 Biso 1.000000 Cr
Cr3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Cr
Cr4 1.0 -0.000000 -0.000000 0.000000 Biso 1.000000 Cr
Br1 1.0 0.759242 0.500000 0.500000 Biso 1.000000 Br
Br2 1.0 0.240758 0.500000 0.500000 Biso 1.000000 Br
Br3 1.0 0.500000 0.756543 0.500000 Biso 1.000000 Br
Br4 1.0 0.500000 0.243457 0.500000 Biso 1.000000 Br
Br5 1.0 0.500000 0.500000 0.756543 Biso 1.000000 Br
Br6 1.0 0.500000 0.500000 0.243457 Biso 1.000000 Br
Br7 1.0 0.759242 -0.000000 0.000000 Biso 1.000000 Br
Br8 1.0 0.240758 -0.000000 0.000000 Biso 1.000000 Br
Br9 1.0 0.500000 0.256543 0.000000 Biso 1.000000 Br
Br10 1.0 0.500000 0.743457 0.000000 Biso 1.000000 Br
Br11 1.0 0.500000 -0.000000 0.256543 Biso 1.000000 Br
Br12 1.0 0.500000 -0.000000 0.743457 Biso 1.000000 Br
Br13 1.0 0.259242 0.500000 0.000000 Biso 1.000000 Br
Br14 1.0 0.740758 0.500000 0.000000 Biso 1.000000 Br
Br15 1.0 -0.000000 0.756543 0.000000 Biso 1.000000 Br
Br16 1.0 -0.000000 0.243457 0.000000 Biso 1.000000 Br
Br17 1.0 -0.000000 0.500000 0.256543 Biso 1.000000 Br
Br18 1.0 -0.000000 0.500000 0.743457 Biso 1.000000 Br
Br19 1.0 0.259242 -0.000000 0.500000 Biso 1.000000 Br
Br20 1.0 0.740758 -0.000000 0.500000 Biso 1.000000 Br
Br21 1.0 -0.000000 0.256543 0.500000 Biso 1.000000 Br
Br22 1.0 -0.000000 0.743457 0.500000 Biso 1.000000 Br
Br23 1.0 -0.000000 -0.000000 0.756543 Biso 1.000000 Br
Br24 1.0 -0.000000 -0.000000 0.243457 Biso 1.000000 Br
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 -0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 -0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1858499'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.52838
_cell_length_b                   10.52838
_cell_length_c                   10.52838
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Mn1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Mn
Mn2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Mn
Mn3 1.0 0.500000 0.500000 -0.000000 Biso 1.000000 Mn
Mn4 1.0 -0.000000 0.000000 0.000000 Biso 1.000000 Mn
Cl1 1.0 0.755188 0.500000 0.500000 Biso 1.000000 Cl
Cl2 1.0 0.244812 0.500000 0.500000 Biso 1.000000 Cl
Cl3 1.0 0.500000 0.755188 0.500000 Biso 1.000000 Cl
Cl4 1.0 0.500000 0.244812 0.500000 Biso 1.000000 Cl
Cl5 1.0 0.500000 0.500000 0.755188 Biso 1.000000 Cl
Cl6 1.0 0.500000 0.500000 0.244812 Biso 1.000000 Cl
Cl7 1.0 0.755188 0.000000 0.000000 Biso 1.000000 Cl
Cl8 1.0 0.244812 0.000000 -0.000000 Biso 1.000000 Cl
Cl9 1.0 0.500000 0.255188 0.000000 Biso 1.000000 Cl
Cl10 1.0 0.500000 0.744812 -0.000000 Biso 1.000000 Cl
Cl11 1.0 0.500000 0.000000 0.255188 Biso 1.000000 Cl
Cl12 1.0 0.500000 0.000000 0.744812 Biso 1.000000 Cl
Cl13 1.0 0.255188 0.500000 0.000000 Biso 1.000000 Cl
Cl14 1.0 0.744812 0.500000 -0.000000 Biso 1.000000 Cl
Cl15 1.0 -0.000000 0.755188 0.000000 Biso 1.000000 Cl
Cl16 1.0 -0.000000 0.244812 -0.000000 Biso 1.000000 Cl
Cl17 1.0 -0.000000 0.500000 0.255188 Biso 1.000000 Cl
Cl18 1.0 -0.000000 0.500000 0.744812 Biso 1.000000 Cl
Cl19 1.0 0.255188 0.000000 0.500000 Biso 1.000000 Cl
Cl20 1.0 0.744812 0.000000 0.500000 Biso 1.000000 Cl
Cl21 1.0 -0.000000 0.255188 0.500000 Biso 1.000000 Cl
Cl22 1.0 -0.000000 0.744812 0.500000 Biso 1.000000 Cl
Cl23 1.0 -0.000000 0.000000 0.755188 Biso 1.000000 Cl
Cl24 1.0 -0.000000 0.000000 0.244812 Biso 1.000000 Cl
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 -0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1858516'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   d
_cell_length_a                   10.95345
_cell_length_b                   11.06431
_cell_length_c                   11.06431
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Fe1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Fe
Fe2 1.0 0.500000 -0.000000 0.500000 Biso 1.000000 Fe
Fe3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Fe
Fe4 1.0 0.000000 -0.000000 0.000000 Biso 1.000000 Fe
Br1 1.0 0.759515 0.500000 0.500000 Biso 1.000000 Br
Br2 1.0 0.240485 0.500000 0.500000 Biso 1.000000 Br
Br3 1.0 0.500000 0.754143 0.500000 Biso 1.000000 Br
Br4 1.0 0.500000 0.245857 0.500000 Biso 1.000000 Br
Br5 1.0 0.500000 0.500000 0.754143 Biso 1.000000 Br
Br6 1.0 0.500000 0.500000 0.245857 Biso 1.000000 Br
Br7 1.0 0.759515 -0.000000 0.000000 Biso 1.000000 Br
Br8 1.0 0.240485 -0.000000 0.000000 Biso 1.000000 Br
Br9 1.0 0.500000 0.254143 0.000000 Biso 1.000000 Br
Br10 1.0 0.500000 0.745857 0.000000 Biso 1.000000 Br
Br11 1.0 0.500000 -0.000000 0.254143 Biso 1.000000 Br
Br12 1.0 0.500000 -0.000000 0.745857 Biso 1.000000 Br
Br13 1.0 0.259515 0.500000 0.000000 Biso 1.000000 Br
Br14 1.0 0.740485 0.500000 0.000000 Biso 1.000000 Br
Br15 1.0 0.000000 0.754143 0.000000 Biso 1.000000 Br
Br16 1.0 0.000000 0.245857 0.000000 Biso 1.000000 Br
Br17 1.0 0.000000 0.500000 0.254143 Biso 1.000000 Br
Br18 1.0 0.000000 0.500000 0.745857 Biso 1.000000 Br
Br19 1.0 0.259515 -0.000000 0.500000 Biso 1.000000 Br
Br20 1.0 0.740485 -0.000000 0.500000 Biso 1.000000 Br
Br21 1.0 0.000000 0.254143 0.500000 Biso 1.000000 Br
Br22 1.0 0.000000 0.745857 0.500000 Biso 1.000000 Br
Br23 1.0 0.000000 -0.000000 0.754143 Biso 1.000000 Br
Br24 1.0 0.000000 -0.000000 0.245857 Biso 1.000000 Br
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 -0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 -0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1858512'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   d
_cell_length_a                   11.92264
_cell_length_b                   11.64145
_cell_length_c                   11.64145
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Co1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Co
Co2 1.0 0.500000 -0.000000 0.500000 Biso 1.000000 Co
Co3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Co
Co4 1.0 0.000000 -0.000000 0.000000 Biso 1.000000 Co
I1 1.0 0.751938 0.500000 0.500000 Biso 1.000000 I
I2 1.0 0.248062 0.500000 0.500000 Biso 1.000000 I
I3 1.0 0.500000 0.757860 0.500000 Biso 1.000000 I
I4 1.0 0.500000 0.242140 0.500000 Biso 1.000000 I
I5 1.0 0.500000 0.500000 0.757860 Biso 1.000000 I
I6 1.0 0.500000 0.500000 0.242140 Biso 1.000000 I
I7 1.0 0.751938 -0.000000 0.000000 Biso 1.000000 I
I8 1.0 0.248062 -0.000000 0.000000 Biso 1.000000 I
I9 1.0 0.500000 0.257860 0.000000 Biso 1.000000 I
I10 1.0 0.500000 0.742140 0.000000 Biso 1.000000 I
I11 1.0 0.500000 -0.000000 0.257860 Biso 1.000000 I
I12 1.0 0.500000 -0.000000 0.742140 Biso 1.000000 I
I13 1.0 0.251938 0.500000 0.000000 Biso 1.000000 I
I14 1.0 0.748062 0.500000 0.000000 Biso 1.000000 I
I15 1.0 0.000000 0.757860 0.000000 Biso 1.000000 I
I16 1.0 0.000000 0.242140 0.000000 Biso 1.000000 I
I17 1.0 0.000000 0.500000 0.257860 Biso 1.000000 I
I18 1.0 0.000000 0.500000 0.742140 Biso 1.000000 I
I19 1.0 0.251938 -0.000000 0.500000 Biso 1.000000 I
I20 1.0 0.748062 -0.000000 0.500000 Biso 1.000000 I
I21 1.0 0.000000 0.257860 0.500000 Biso 1.000000 I
I22 1.0 0.000000 0.742140 0.500000 Biso 1.000000 I
I23 1.0 0.000000 -0.000000 0.757860 Biso 1.000000 I
I24 1.0 0.000000 -0.000000 0.242140 Biso 1.000000 I
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 -0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 -0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1858510'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.75373
_cell_length_b                   10.74795
_cell_length_c                   10.74795
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Co1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Co
Co2 1.0 0.500000 -0.000000 0.500000 Biso 1.000000 Co
Co3 1.0 0.500000 0.500000 -0.000000 Biso 1.000000 Co
Co4 1.0 0.000000 -0.000000 -0.000000 Biso 1.000000 Co
Br1 1.0 0.760758 0.500000 0.500000 Biso 1.000000 Br
Br2 1.0 0.239242 0.500000 0.500000 Biso 1.000000 Br
Br3 1.0 0.500000 0.759886 0.500000 Biso 1.000000 Br
Br4 1.0 0.500000 0.240114 0.500000 Biso 1.000000 Br
Br5 1.0 0.500000 0.500000 0.759886 Biso 1.000000 Br
Br6 1.0 0.500000 0.500000 0.240114 Biso 1.000000 Br
Br7 1.0 0.760758 -0.000000 -0.000000 Biso 1.000000 Br
Br8 1.0 0.239242 -0.000000 -0.000000 Biso 1.000000 Br
Br9 1.0 0.500000 0.259886 -0.000000 Biso 1.000000 Br
Br10 1.0 0.500000 0.740114 -0.000000 Biso 1.000000 Br
Br11 1.0 0.500000 -0.000000 0.259886 Biso 1.000000 Br
Br12 1.0 0.500000 -0.000000 0.740114 Biso 1.000000 Br
Br13 1.0 0.260758 0.500000 -0.000000 Biso 1.000000 Br
Br14 1.0 0.739242 0.500000 -0.000000 Biso 1.000000 Br
Br15 1.0 0.000000 0.759886 -0.000000 Biso 1.000000 Br
Br16 1.0 0.000000 0.240114 -0.000000 Biso 1.000000 Br
Br17 1.0 0.000000 0.500000 0.259886 Biso 1.000000 Br
Br18 1.0 0.000000 0.500000 0.740114 Biso 1.000000 Br
Br19 1.0 0.260758 -0.000000 0.500000 Biso 1.000000 Br
Br20 1.0 0.739242 -0.000000 0.500000 Biso 1.000000 Br
Br21 1.0 0.000000 0.259886 0.500000 Biso 1.000000 Br
Br22 1.0 0.000000 0.740114 0.500000 Biso 1.000000 Br
Br23 1.0 0.000000 -0.000000 0.759886 Biso 1.000000 Br
Br24 1.0 0.000000 -0.000000 0.240114 Biso 1.000000 Br
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 -0.000000 -0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 -0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 -0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1858517'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.40157
_cell_length_b                   10.46402
_cell_length_c                   10.46402
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Fe1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Fe
Fe2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Fe
Fe3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Fe
Fe4 1.0 -0.000000 0.000000 0.000000 Biso 1.000000 Fe
Cl1 1.0 0.758933 0.500000 0.500000 Biso 1.000000 Cl
Cl2 1.0 0.241067 0.500000 0.500000 Biso 1.000000 Cl
Cl3 1.0 0.500000 0.756632 0.500000 Biso 1.000000 Cl
Cl4 1.0 0.500000 0.243368 0.500000 Biso 1.000000 Cl
Cl5 1.0 0.500000 0.500000 0.756632 Biso 1.000000 Cl
Cl6 1.0 0.500000 0.500000 0.243368 Biso 1.000000 Cl
Cl7 1.0 0.758933 0.000000 0.000000 Biso 1.000000 Cl
Cl8 1.0 0.241067 -0.000000 0.000000 Biso 1.000000 Cl
Cl9 1.0 0.500000 0.256632 0.000000 Biso 1.000000 Cl
Cl10 1.0 0.500000 0.743368 0.000000 Biso 1.000000 Cl
Cl11 1.0 0.500000 -0.000000 0.256632 Biso 1.000000 Cl
Cl12 1.0 0.500000 0.000000 0.743368 Biso 1.000000 Cl
Cl13 1.0 0.258933 0.500000 0.000000 Biso 1.000000 Cl
Cl14 1.0 0.741067 0.500000 0.000000 Biso 1.000000 Cl
Cl15 1.0 -0.000000 0.756632 0.000000 Biso 1.000000 Cl
Cl16 1.0 -0.000000 0.243368 0.000000 Biso 1.000000 Cl
Cl17 1.0 -0.000000 0.500000 0.256632 Biso 1.000000 Cl
Cl18 1.0 -0.000000 0.500000 0.743368 Biso 1.000000 Cl
Cl19 1.0 0.258933 0.000000 0.500000 Biso 1.000000 Cl
Cl20 1.0 0.741067 -0.000000 0.500000 Biso 1.000000 Cl
Cl21 1.0 -0.000000 0.256632 0.500000 Biso 1.000000 Cl
Cl22 1.0 -0.000000 0.743368 0.500000 Biso 1.000000 Cl
Cl23 1.0 -0.000000 -0.000000 0.756632 Biso 1.000000 Cl
Cl24 1.0 -0.000000 0.000000 0.243368 Biso 1.000000 Cl
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 -0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 -0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 1858504'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   11.24736
_cell_length_b                   11.18025
_cell_length_c                   11.18025
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Ti1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Ti
Ti2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Ti
Ti3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Ti
Ti4 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Ti
Br1 1.0 0.749436 0.500000 0.500000 Biso 1.000000 Br
Br2 1.0 0.250564 0.500000 0.500000 Biso 1.000000 Br
Br3 1.0 0.500000 0.752381 0.500000 Biso 1.000000 Br
Br4 1.0 0.500000 0.247619 0.500000 Biso 1.000000 Br
Br5 1.0 0.500000 0.500000 0.752381 Biso 1.000000 Br
Br6 1.0 0.500000 0.500000 0.247619 Biso 1.000000 Br
Br7 1.0 0.749436 0.000000 0.000000 Biso 1.000000 Br
Br8 1.0 0.250564 0.000000 0.000000 Biso 1.000000 Br
Br9 1.0 0.500000 0.252381 0.000000 Biso 1.000000 Br
Br10 1.0 0.500000 0.747619 0.000000 Biso 1.000000 Br
Br11 1.0 0.500000 0.000000 0.252381 Biso 1.000000 Br
Br12 1.0 0.500000 0.000000 0.747619 Biso 1.000000 Br
Br13 1.0 0.249436 0.500000 0.000000 Biso 1.000000 Br
Br14 1.0 0.750564 0.500000 0.000000 Biso 1.000000 Br
Br15 1.0 0.000000 0.752381 0.000000 Biso 1.000000 Br
Br16 1.0 0.000000 0.247619 0.000000 Biso 1.000000 Br
Br17 1.0 0.000000 0.500000 0.252381 Biso 1.000000 Br
Br18 1.0 0.000000 0.500000 0.747619 Biso 1.000000 Br
Br19 1.0 0.249436 0.000000 0.500000 Biso 1.000000 Br
Br20 1.0 0.750564 0.000000 0.500000 Biso 1.000000 Br
Br21 1.0 0.000000 0.252381 0.500000 Biso 1.000000 Br
Br22 1.0 0.000000 0.747619 0.500000 Biso 1.000000 Br
Br23 1.0 0.000000 0.000000 0.752381 Biso 1.000000 Br
Br24 1.0 0.000000 0.000000 0.247619 Biso 1.000000 Br
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC11
_database_code_depnum_ccdc_archive 'CCDC 1858515'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   11.63420
_cell_length_b                   11.98419
_cell_length_c                   11.98419
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Cr1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Cr
Cr2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Cr
Cr3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Cr
Cr4 1.0 -0.000000 0.000000 0.000000 Biso 1.000000 Cr
I1 1.0 0.759257 0.500000 0.500000 Biso 1.000000 I
I2 1.0 0.240743 0.500000 0.500000 Biso 1.000000 I
I3 1.0 0.500000 0.749819 0.500000 Biso 1.000000 I
I4 1.0 0.500000 0.250181 0.500000 Biso 1.000000 I
I5 1.0 0.500000 0.500000 0.749819 Biso 1.000000 I
I6 1.0 0.500000 0.500000 0.250181 Biso 1.000000 I
I7 1.0 0.759257 0.000000 0.000000 Biso 1.000000 I
I8 1.0 0.240743 0.000000 0.000000 Biso 1.000000 I
I9 1.0 0.500000 0.249819 0.000000 Biso 1.000000 I
I10 1.0 0.500000 0.750181 0.000000 Biso 1.000000 I
I11 1.0 0.500000 0.000000 0.249819 Biso 1.000000 I
I12 1.0 0.500000 0.000000 0.750181 Biso 1.000000 I
I13 1.0 0.259257 0.500000 0.000000 Biso 1.000000 I
I14 1.0 0.740743 0.500000 0.000000 Biso 1.000000 I
I15 1.0 -0.000000 0.749819 0.000000 Biso 1.000000 I
I16 1.0 -0.000000 0.250181 0.000000 Biso 1.000000 I
I17 1.0 -0.000000 0.500000 0.249819 Biso 1.000000 I
I18 1.0 -0.000000 0.500000 0.750181 Biso 1.000000 I
I19 1.0 0.259257 0.000000 0.500000 Biso 1.000000 I
I20 1.0 0.740743 0.000000 0.500000 Biso 1.000000 I
I21 1.0 -0.000000 0.249819 0.500000 Biso 1.000000 I
I22 1.0 -0.000000 0.750181 0.500000 Biso 1.000000 I
I23 1.0 -0.000000 0.000000 0.749819 Biso 1.000000 I
I24 1.0 -0.000000 0.000000 0.250181 Biso 1.000000 I
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC12
_database_code_depnum_ccdc_archive 'CCDC 1858506'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   12.10898
_cell_length_b                   12.00794
_cell_length_c                   12.00794
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Ti1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Ti
Ti2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Ti
Ti3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Ti
Ti4 1.0 -0.000000 0.000000 0.000000 Biso 1.000000 Ti
I1 1.0 0.747757 0.500000 0.500000 Biso 1.000000 I
I2 1.0 0.252243 0.500000 0.500000 Biso 1.000000 I
I3 1.0 0.500000 0.751655 0.500000 Biso 1.000000 I
I4 1.0 0.500000 0.248345 0.500000 Biso 1.000000 I
I5 1.0 0.500000 0.500000 0.751655 Biso 1.000000 I
I6 1.0 0.500000 0.500000 0.248345 Biso 1.000000 I
I7 1.0 0.747757 0.000000 0.000000 Biso 1.000000 I
I8 1.0 0.252243 -0.000000 0.000000 Biso 1.000000 I
I9 1.0 0.500000 0.251655 0.000000 Biso 1.000000 I
I10 1.0 0.500000 0.748345 0.000000 Biso 1.000000 I
I11 1.0 0.500000 0.000000 0.251655 Biso 1.000000 I
I12 1.0 0.500000 -0.000000 0.748345 Biso 1.000000 I
I13 1.0 0.247757 0.500000 0.000000 Biso 1.000000 I
I14 1.0 0.752243 0.500000 0.000000 Biso 1.000000 I
I15 1.0 -0.000000 0.751655 0.000000 Biso 1.000000 I
I16 1.0 -0.000000 0.248345 0.000000 Biso 1.000000 I
I17 1.0 -0.000000 0.500000 0.251655 Biso 1.000000 I
I18 1.0 -0.000000 0.500000 0.748345 Biso 1.000000 I
I19 1.0 0.247757 0.000000 0.500000 Biso 1.000000 I
I20 1.0 0.752243 -0.000000 0.500000 Biso 1.000000 I
I21 1.0 -0.000000 0.251655 0.500000 Biso 1.000000 I
I22 1.0 0.000000 0.748345 0.500000 Biso 1.000000 I
I23 1.0 0.000000 0.000000 0.751655 Biso 1.000000 I
I24 1.0 0.000000 -0.000000 0.248345 Biso 1.000000 I
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC13
_database_code_depnum_ccdc_archive 'CCDC 1858502'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.33327
_cell_length_b                   10.33327
_cell_length_c                   10.33327
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Ni1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Ni
Ni2 1.0 0.500000 -0.000000 0.500000 Biso 1.000000 Ni
Ni3 1.0 0.500000 0.500000 -0.000000 Biso 1.000000 Ni
Ni4 1.0 -0.000000 -0.000000 -0.000000 Biso 1.000000 Ni
Cl1 1.0 0.760110 0.500000 0.500000 Biso 1.000000 Cl
Cl2 1.0 0.239890 0.500000 0.500000 Biso 1.000000 Cl
Cl3 1.0 0.500000 0.760110 0.500000 Biso 1.000000 Cl
Cl4 1.0 0.500000 0.239890 0.500000 Biso 1.000000 Cl
Cl5 1.0 0.500000 0.500000 0.760110 Biso 1.000000 Cl
Cl6 1.0 0.500000 0.500000 0.239890 Biso 1.000000 Cl
Cl7 1.0 0.760110 -0.000000 -0.000000 Biso 1.000000 Cl
Cl8 1.0 0.239890 -0.000000 -0.000000 Biso 1.000000 Cl
Cl9 1.0 0.500000 0.260110 -0.000000 Biso 1.000000 Cl
Cl10 1.0 0.500000 0.739890 -0.000000 Biso 1.000000 Cl
Cl11 1.0 0.500000 -0.000000 0.260110 Biso 1.000000 Cl
Cl12 1.0 0.500000 -0.000000 0.739890 Biso 1.000000 Cl
Cl13 1.0 0.260110 0.500000 -0.000000 Biso 1.000000 Cl
Cl14 1.0 0.739890 0.500000 -0.000000 Biso 1.000000 Cl
Cl15 1.0 -0.000000 0.760110 -0.000000 Biso 1.000000 Cl
Cl16 1.0 -0.000000 0.239890 -0.000000 Biso 1.000000 Cl
Cl17 1.0 -0.000000 0.500000 0.260110 Biso 1.000000 Cl
Cl18 1.0 -0.000000 0.500000 0.739890 Biso 1.000000 Cl
Cl19 1.0 0.260110 -0.000000 0.500000 Biso 1.000000 Cl
Cl20 1.0 0.739890 -0.000000 0.500000 Biso 1.000000 Cl
Cl21 1.0 -0.000000 0.260110 0.500000 Biso 1.000000 Cl
Cl22 1.0 -0.000000 0.739890 0.500000 Biso 1.000000 Cl
Cl23 1.0 -0.000000 -0.000000 0.760110 Biso 1.000000 Cl
Cl24 1.0 -0.000000 -0.000000 0.239890 Biso 1.000000 Cl
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 -0.000000 -0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 -0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 -0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC14
_database_code_depnum_ccdc_archive 'CCDC 1858518'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   d
_cell_length_a                   11.64759
_cell_length_b                   11.64755
_cell_length_c                   11.64755
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Fe1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Fe
Fe2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Fe
Fe3 1.0 0.500000 0.500000 -0.000000 Biso 1.000000 Fe
Fe4 1.0 0.000000 0.000000 -0.000000 Biso 1.000000 Fe
I1 1.0 0.760474 0.500000 0.500000 Biso 1.000000 I
I2 1.0 0.239526 0.500000 0.500000 Biso 1.000000 I
I3 1.0 0.500000 0.760475 0.500000 Biso 1.000000 I
I4 1.0 0.500000 0.239525 0.500000 Biso 1.000000 I
I5 1.0 0.500000 0.500000 0.760475 Biso 1.000000 I
I6 1.0 0.500000 0.500000 0.239525 Biso 1.000000 I
I7 1.0 0.760474 0.000000 -0.000000 Biso 1.000000 I
I8 1.0 0.239526 0.000000 -0.000000 Biso 1.000000 I
I9 1.0 0.500000 0.260475 -0.000000 Biso 1.000000 I
I10 1.0 0.500000 0.739525 -0.000000 Biso 1.000000 I
I11 1.0 0.500000 0.000000 0.260475 Biso 1.000000 I
I12 1.0 0.500000 0.000000 0.739525 Biso 1.000000 I
I13 1.0 0.260474 0.500000 -0.000000 Biso 1.000000 I
I14 1.0 0.739526 0.500000 -0.000000 Biso 1.000000 I
I15 1.0 0.000000 0.760475 -0.000000 Biso 1.000000 I
I16 1.0 0.000000 0.239525 -0.000000 Biso 1.000000 I
I17 1.0 0.000000 0.500000 0.260475 Biso 1.000000 I
I18 1.0 0.000000 0.500000 0.739525 Biso 1.000000 I
I19 1.0 0.260474 0.000000 0.500000 Biso 1.000000 I
I20 1.0 0.739526 0.000000 0.500000 Biso 1.000000 I
I21 1.0 0.000000 0.260475 0.500000 Biso 1.000000 I
I22 1.0 0.000000 0.739525 0.500000 Biso 1.000000 I
I23 1.0 0.000000 0.000000 0.760475 Biso 1.000000 I
I24 1.0 0.000000 0.000000 0.239525 Biso 1.000000 I
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 -0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 -0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC15
_database_code_depnum_ccdc_archive 'CCDC 1858503'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   11.67419
_cell_length_b                   11.67419
_cell_length_c                   11.67419
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Ni1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Ni
Ni2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Ni
Ni3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Ni
Ni4 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Ni
I1 1.0 0.757144 0.500000 0.500000 Biso 1.000000 I
I2 1.0 0.242856 0.500000 0.500000 Biso 1.000000 I
I3 1.0 0.500000 0.757144 0.500000 Biso 1.000000 I
I4 1.0 0.500000 0.242856 0.500000 Biso 1.000000 I
I5 1.0 0.500000 0.500000 0.757144 Biso 1.000000 I
I6 1.0 0.500000 0.500000 0.242856 Biso 1.000000 I
I7 1.0 0.757144 0.000000 0.000000 Biso 1.000000 I
I8 1.0 0.242856 0.000000 0.000000 Biso 1.000000 I
I9 1.0 0.500000 0.257144 0.000000 Biso 1.000000 I
I10 1.0 0.500000 0.742856 0.000000 Biso 1.000000 I
I11 1.0 0.500000 0.000000 0.257144 Biso 1.000000 I
I12 1.0 0.500000 0.000000 0.742856 Biso 1.000000 I
I13 1.0 0.257144 0.500000 0.000000 Biso 1.000000 I
I14 1.0 0.742856 0.500000 0.000000 Biso 1.000000 I
I15 1.0 0.000000 0.757144 0.000000 Biso 1.000000 I
I16 1.0 0.000000 0.242856 0.000000 Biso 1.000000 I
I17 1.0 0.000000 0.500000 0.257144 Biso 1.000000 I
I18 1.0 0.000000 0.500000 0.742856 Biso 1.000000 I
I19 1.0 0.257144 0.000000 0.500000 Biso 1.000000 I
I20 1.0 0.742856 0.000000 0.500000 Biso 1.000000 I
I21 1.0 0.000000 0.257144 0.500000 Biso 1.000000 I
I22 1.0 0.000000 0.742856 0.500000 Biso 1.000000 I
I23 1.0 0.000000 0.000000 0.757144 Biso 1.000000 I
I24 1.0 0.000000 0.000000 0.242856 Biso 1.000000 I
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC16
_database_code_depnum_ccdc_archive 'CCDC 1858507'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   d
_cell_length_a                   11.07911
_cell_length_b                   11.07911
_cell_length_c                   11.07911
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
V1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 V
V2 1.0 0.500000 -0.000000 0.500000 Biso 1.000000 V
V3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 V
V4 1.0 -0.000000 -0.000000 -0.000000 Biso 1.000000 V
Br1 1.0 0.754296 0.500000 0.500000 Biso 1.000000 Br
Br2 1.0 0.245704 0.500000 0.500000 Biso 1.000000 Br
Br3 1.0 0.500000 0.754296 0.500000 Biso 1.000000 Br
Br4 1.0 0.500000 0.245704 0.500000 Biso 1.000000 Br
Br5 1.0 0.500000 0.500000 0.754296 Biso 1.000000 Br
Br6 1.0 0.500000 0.500000 0.245704 Biso 1.000000 Br
Br7 1.0 0.754296 -0.000000 0.000000 Biso 1.000000 Br
Br8 1.0 0.245704 0.000000 -0.000000 Biso 1.000000 Br
Br9 1.0 0.500000 0.254296 -0.000000 Biso 1.000000 Br
Br10 1.0 0.500000 0.745704 0.000000 Biso 1.000000 Br
Br11 1.0 0.500000 -0.000000 0.254296 Biso 1.000000 Br
Br12 1.0 0.500000 0.000000 0.745704 Biso 1.000000 Br
Br13 1.0 0.254296 0.500000 0.000000 Biso 1.000000 Br
Br14 1.0 0.745704 0.500000 -0.000000 Biso 1.000000 Br
Br15 1.0 -0.000000 0.754296 -0.000000 Biso 1.000000 Br
Br16 1.0 -0.000000 0.245704 0.000000 Biso 1.000000 Br
Br17 1.0 -0.000000 0.500000 0.254296 Biso 1.000000 Br
Br18 1.0 -0.000000 0.500000 0.745704 Biso 1.000000 Br
Br19 1.0 0.254296 -0.000000 0.500000 Biso 1.000000 Br
Br20 1.0 0.745704 0.000000 0.500000 Biso 1.000000 Br
Br21 1.0 -0.000000 0.254296 0.500000 Biso 1.000000 Br
Br22 1.0 -0.000000 0.745704 0.500000 Biso 1.000000 Br
Br23 1.0 -0.000000 -0.000000 0.754296 Biso 1.000000 Br
Br24 1.0 -0.000000 0.000000 0.245704 Biso 1.000000 Br
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 -0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 -0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC17
_database_code_depnum_ccdc_archive 'CCDC 1858501'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.89636
_cell_length_b                   10.89636
_cell_length_c                   10.89636
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Ni1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Ni
Ni2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Ni
Ni3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Ni
Ni4 1.0 -0.000000 0.000000 0.000000 Biso 1.000000 Ni
Br1 1.0 0.758632 0.500000 0.500000 Biso 1.000000 Br
Br2 1.0 0.241368 0.500000 0.500000 Biso 1.000000 Br
Br3 1.0 0.500000 0.758632 0.500000 Biso 1.000000 Br
Br4 1.0 0.500000 0.241368 0.500000 Biso 1.000000 Br
Br5 1.0 0.500000 0.500000 0.758632 Biso 1.000000 Br
Br6 1.0 0.500000 0.500000 0.241368 Biso 1.000000 Br
Br7 1.0 0.758632 0.000000 0.000000 Biso 1.000000 Br
Br8 1.0 0.241368 0.000000 0.000000 Biso 1.000000 Br
Br9 1.0 0.500000 0.258632 0.000000 Biso 1.000000 Br
Br10 1.0 0.500000 0.741368 0.000000 Biso 1.000000 Br
Br11 1.0 0.500000 0.000000 0.258632 Biso 1.000000 Br
Br12 1.0 0.500000 0.000000 0.741368 Biso 1.000000 Br
Br13 1.0 0.258632 0.500000 0.000000 Biso 1.000000 Br
Br14 1.0 0.741368 0.500000 0.000000 Biso 1.000000 Br
Br15 1.0 -0.000000 0.758632 0.000000 Biso 1.000000 Br
Br16 1.0 -0.000000 0.241368 0.000000 Biso 1.000000 Br
Br17 1.0 -0.000000 0.500000 0.258632 Biso 1.000000 Br
Br18 1.0 -0.000000 0.500000 0.741368 Biso 1.000000 Br
Br19 1.0 0.258632 0.000000 0.500000 Biso 1.000000 Br
Br20 1.0 0.741368 0.000000 0.500000 Biso 1.000000 Br
Br21 1.0 -0.000000 0.258632 0.500000 Biso 1.000000 Br
Br22 1.0 -0.000000 0.741368 0.500000 Biso 1.000000 Br
Br23 1.0 -0.000000 0.000000 0.758632 Biso 1.000000 Br
Br24 1.0 -0.000000 0.000000 0.241368 Biso 1.000000 Br
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC18
_database_code_depnum_ccdc_archive 'CCDC 1858514'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.33375
_cell_length_b                   10.41910
_cell_length_c                   10.41910
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Cr1 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Cr
Cr2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Cr
Cr3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Cr
Cr4 1.0 -0.000000 0.000000 0.000000 Biso 1.000000 Cr
Cl1 1.0 0.760576 0.500000 0.500000 Biso 1.000000 Cl
Cl2 1.0 0.239424 0.500000 0.500000 Biso 1.000000 Cl
Cl3 1.0 0.500000 0.757381 0.500000 Biso 1.000000 Cl
Cl4 1.0 0.500000 0.242619 0.500000 Biso 1.000000 Cl
Cl5 1.0 0.500000 0.500000 0.757381 Biso 1.000000 Cl
Cl6 1.0 0.500000 0.500000 0.242619 Biso 1.000000 Cl
Cl7 1.0 0.760576 0.000000 0.000000 Biso 1.000000 Cl
Cl8 1.0 0.239424 0.000000 0.000000 Biso 1.000000 Cl
Cl9 1.0 0.500000 0.257381 0.000000 Biso 1.000000 Cl
Cl10 1.0 0.500000 0.742619 0.000000 Biso 1.000000 Cl
Cl11 1.0 0.500000 0.000000 0.257381 Biso 1.000000 Cl
Cl12 1.0 0.500000 0.000000 0.742619 Biso 1.000000 Cl
Cl13 1.0 0.260576 0.500000 0.000000 Biso 1.000000 Cl
Cl14 1.0 0.739424 0.500000 0.000000 Biso 1.000000 Cl
Cl15 1.0 -0.000000 0.757381 0.000000 Biso 1.000000 Cl
Cl16 1.0 0.000000 0.242619 0.000000 Biso 1.000000 Cl
Cl17 1.0 -0.000000 0.500000 0.257381 Biso 1.000000 Cl
Cl18 1.0 0.000000 0.500000 0.742619 Biso 1.000000 Cl
Cl19 1.0 0.260576 0.000000 0.500000 Biso 1.000000 Cl
Cl20 1.0 0.739424 0.000000 0.500000 Biso 1.000000 Cl
Cl21 1.0 -0.000000 0.257381 0.500000 Biso 1.000000 Cl
Cl22 1.0 0.000000 0.742619 0.500000 Biso 1.000000 Cl
Cl23 1.0 -0.000000 0.000000 0.757381 Biso 1.000000 Cl
Cl24 1.0 0.000000 0.000000 0.242619 Biso 1.000000 Cl
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 -0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 -0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC19
_database_code_depnum_ccdc_archive 'CCDC 1858505'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   ]
_cell_length_a                   10.68060
_cell_length_b                   10.61051
_cell_length_c                   10.61051
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Ti1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Ti
Ti2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Ti
Ti3 1.0 0.500000 0.500000 -0.000000 Biso 1.000000 Ti
Ti4 1.0 0.000000 0.000000 -0.000000 Biso 1.000000 Ti
Cl1 1.0 0.749925 0.500000 0.500000 Biso 1.000000 Cl
Cl2 1.0 0.250075 0.500000 0.500000 Biso 1.000000 Cl
Cl3 1.0 0.500000 0.753515 0.500000 Biso 1.000000 Cl
Cl4 1.0 0.500000 0.246485 0.500000 Biso 1.000000 Cl
Cl5 1.0 0.500000 0.500000 0.753515 Biso 1.000000 Cl
Cl6 1.0 0.500000 0.500000 0.246485 Biso 1.000000 Cl
Cl7 1.0 0.749925 0.000000 -0.000000 Biso 1.000000 Cl
Cl8 1.0 0.250075 0.000000 -0.000000 Biso 1.000000 Cl
Cl9 1.0 0.500000 0.253515 -0.000000 Biso 1.000000 Cl
Cl10 1.0 0.500000 0.746485 -0.000000 Biso 1.000000 Cl
Cl11 1.0 0.500000 0.000000 0.253515 Biso 1.000000 Cl
Cl12 1.0 0.500000 0.000000 0.746485 Biso 1.000000 Cl
Cl13 1.0 0.249925 0.500000 -0.000000 Biso 1.000000 Cl
Cl14 1.0 0.750075 0.500000 -0.000000 Biso 1.000000 Cl
Cl15 1.0 0.000000 0.753515 -0.000000 Biso 1.000000 Cl
Cl16 1.0 0.000000 0.246485 -0.000000 Biso 1.000000 Cl
Cl17 1.0 0.000000 0.500000 0.253515 Biso 1.000000 Cl
Cl18 1.0 0.000000 0.500000 0.746485 Biso 1.000000 Cl
Cl19 1.0 0.249925 0.000000 0.500000 Biso 1.000000 Cl
Cl20 1.0 0.750075 0.000000 0.500000 Biso 1.000000 Cl
Cl21 1.0 0.000000 0.253515 0.500000 Biso 1.000000 Cl
Cl22 1.0 0.000000 0.746485 0.500000 Biso 1.000000 Cl
Cl23 1.0 0.000000 0.000000 0.753515 Biso 1.000000 Cl
Cl24 1.0 0.000000 0.000000 0.246485 Biso 1.000000 Cl
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 -0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 -0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Ge
####################################################################### 
# 
# 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_CCDC20
_database_code_depnum_ccdc_archive 'CCDC 1858500'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;


_pd_phase_name                   d
_cell_length_a                   11.92250
_cell_length_b                   11.92250
_cell_length_c                   11.92250
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_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
Cs1 1.0 0.750000 0.250000 0.250000 Biso 1.000000 Cs
Cs2 1.0 0.250000 0.750000 0.750000 Biso 1.000000 Cs
Cs3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 Cs
Cs4 1.0 0.750000 0.250000 0.750000 Biso 1.000000 Cs
Cs5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 Cs
Cs6 1.0 0.750000 0.750000 0.250000 Biso 1.000000 Cs
Cs7 1.0 0.750000 0.750000 0.750000 Biso 1.000000 Cs
Cs8 1.0 0.250000 0.250000 0.250000 Biso 1.000000 Cs
Mn1 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Mn
Mn2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Mn
Mn3 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Mn
Mn4 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Mn
I1 1.0 0.752601 0.500000 0.500000 Biso 1.000000 I
I2 1.0 0.247399 0.500000 0.500000 Biso 1.000000 I
I3 1.0 0.500000 0.752601 0.500000 Biso 1.000000 I
I4 1.0 0.500000 0.247399 0.500000 Biso 1.000000 I
I5 1.0 0.500000 0.500000 0.752601 Biso 1.000000 I
I6 1.0 0.500000 0.500000 0.247399 Biso 1.000000 I
I7 1.0 0.752601 0.000000 0.000000 Biso 1.000000 I
I8 1.0 0.247399 0.000000 0.000000 Biso 1.000000 I
I9 1.0 0.500000 0.252601 0.000000 Biso 1.000000 I
I10 1.0 0.500000 0.747399 0.000000 Biso 1.000000 I
I11 1.0 0.500000 0.000000 0.252601 Biso 1.000000 I
I12 1.0 0.500000 0.000000 0.747399 Biso 1.000000 I
I13 1.0 0.252601 0.500000 0.000000 Biso 1.000000 I
I14 1.0 0.747399 0.500000 0.000000 Biso 1.000000 I
I15 1.0 0.000000 0.752601 0.000000 Biso 1.000000 I
I16 1.0 0.000000 0.247399 0.000000 Biso 1.000000 I
I17 1.0 0.000000 0.500000 0.252601 Biso 1.000000 I
I18 1.0 0.000000 0.500000 0.747399 Biso 1.000000 I
I19 1.0 0.252601 0.000000 0.500000 Biso 1.000000 I
I20 1.0 0.747399 0.000000 0.500000 Biso 1.000000 I
I21 1.0 0.000000 0.252601 0.500000 Biso 1.000000 I
I22 1.0 0.000000 0.747399 0.500000 Biso 1.000000 I
I23 1.0 0.000000 0.000000 0.752601 Biso 1.000000 I
I24 1.0 0.000000 0.000000 0.247399 Biso 1.000000 I
Ge1 1.0 0.500000 0.500000 0.500000 Biso 1.000000 Ge
Ge2 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Ge
Ge3 1.0 0.000000 0.500000 0.000000 Biso 1.000000 Ge
Ge4 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Ge
