# Supplementary Information (SI) for Digital Discovery.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_LiBr
_database_code_depnum_ccdc_archive 'CCDC 2409676'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   11.60190201
_cell_length_b                   11.60190201
_cell_length_c                   8.84028816
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                120.00000334
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li18 Br18'
_cell_volume                     1030.51762708
_cell_formula_units_Z            18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.42530171 0.36249610 0.22905972 1
Br Br1 1 0.42530171 0.06280561 0.72905972 1
Br Br2 1 0.97083724 0.24136496 0.39572638 1
Br Br3 1 0.27052772 0.02916276 0.39572638 1
Br Br4 1 0.30417057 0.39613895 0.56239305 1
Br Br5 1 0.63750390 0.06280561 0.22905972 1
Br Br6 1 0.27052772 0.24136496 0.89572638 1
Br Br7 1 0.97083724 0.72947228 0.89572638 1
Br Br8 1 0.93719439 0.57469829 0.22905972 1
Br Br9 1 0.93719439 0.36249610 0.72905972 1
Br Br10 1 0.75863504 0.02916276 0.89572638 1
Br Br11 1 0.75863504 0.72947228 0.39572638 1
Br Br12 1 0.60386105 0.90803162 0.56239305 1
Br Br13 1 0.60386105 0.69582943 0.06239305 1
Br Br14 1 0.63750390 0.57469829 0.72905972 1
Br Br15 1 0.30417057 0.90803162 0.06239305 1
Br Br16 1 0.09196838 0.69582943 0.56239305 1
Br Br17 1 0.09196838 0.39613895 0.06239305 1
Li Li18 1 0.84719220 0.40303763 0.46300050 1
Li Li19 1 0.84719220 0.44415457 0.96300050 1
Li Li20 1 0.93029571 0.81947447 0.62966716 1
Li Li21 1 0.88917876 0.06970429 0.62966716 1
Li Li22 1 0.26362904 0.77748791 0.79633383 1
Li Li23 1 0.59696237 0.44415457 0.46300050 1
Li Li24 1 0.88917876 0.81947447 0.12966716 1
Li Li25 1 0.93029571 0.11082124 0.12966716 1
Li Li26 1 0.55584543 0.15280780 0.46300050 1
Li Li27 1 0.55584543 0.40303763 0.96300050 1
Li Li28 1 0.18052553 0.06970429 0.12966716 1
Li Li29 1 0.18052553 0.11082124 0.62966716 1
Li Li30 1 0.22251209 0.48614113 0.79633383 1
Li Li31 1 0.22251209 0.73637096 0.29633383 1
Li Li32 1 0.59696237 0.15280780 0.96300050 1
Li Li33 1 0.26362904 0.48614113 0.29633383 1
Li Li34 1 0.51385887 0.73637096 0.79633383 1
Li Li35 1 0.51385887 0.77748791 0.29633383 1
####################################################################### 
# 
# 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_LiI
_database_code_depnum_ccdc_archive 'CCDC 2409678'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   4.95041275
_cell_length_b                   14.30204391
_cell_length_c                   4.51745510
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiI
_chemical_formula_sum            'Li4 I4'
_cell_volume                     319.84043144
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.17305112 0.69651723 0.56972495 1
Li Li1 1 0.82694888 0.19651723 0.93027505 1
Li Li2 1 0.32694888 0.30348277 0.06972495 1
Li Li3 1 0.67305112 0.80348277 0.43027505 1
I I4 1 0.24084556 0.11260930 0.36382610 1
I I5 1 0.75915444 0.61260930 0.13617390 1
I I6 1 0.25915444 0.88739070 0.86382610 1
I I7 1 0.74084556 0.38739070 0.63617390 1
####################################################################### 
# 
# 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_LiBr_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2409696'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   10.90061951
_cell_length_b                   10.90061951
_cell_length_c                   8.38052273
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                120.00000334
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li18 Br18'
_cell_volume                     862.39074372
_cell_formula_units_Z            18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.31132872 0.82729038 0.30219336 1
Br Br1 1 0.31132872 0.48403834 0.80219336 1
Br Br2 1 0.50604296 0.35533795 0.46886003 1
Br Br3 1 0.84929499 0.49395704 0.46886003 1
Br Br4 1 0.83937629 0.81737168 0.63552670 1
Br Br5 1 0.17270962 0.48403834 0.30219336 1
Br Br6 1 0.84929499 0.35533795 0.96886003 1
Br Br7 1 0.50604296 0.15070501 0.96886003 1
Br Br8 1 0.51596166 0.68867128 0.30219336 1
Br Br9 1 0.51596166 0.82729038 0.80219336 1
Br Br10 1 0.64466205 0.49395704 0.96886003 1
Br Br11 1 0.64466205 0.15070501 0.46886003 1
Br Br12 1 0.18262832 0.02200461 0.63552670 1
Br Br13 1 0.18262832 0.16062371 0.13552670 1
Br Br14 1 0.17270962 0.68867128 0.80219336 1
Br Br15 1 0.83937629 0.02200461 0.13552670 1
Br Br16 1 0.97799539 0.16062371 0.63552670 1
Br Br17 1 0.97799539 0.81737168 0.13552670 1
Li Li18 1 0.69145973 0.19337585 0.13643004 1
Li Li19 1 0.69145973 0.49808388 0.63643004 1
Li Li20 1 0.13995749 0.97520694 0.30309671 1
Li Li21 1 0.83524945 0.86004251 0.30309671 1
Li Li22 1 0.47329082 0.83141721 0.46976338 1
Li Li23 1 0.80662415 0.49808388 0.13643004 1
Li Li24 1 0.83524945 0.97520694 0.80309671 1
Li Li25 1 0.13995749 0.16475055 0.80309671 1
Li Li26 1 0.50191612 0.30854027 0.13643004 1
Li Li27 1 0.50191612 0.19337585 0.63643004 1
Li Li28 1 0.02479306 0.86004251 0.80309671 1
Li Li29 1 0.02479306 0.16475055 0.30309671 1
Li Li30 1 0.16858279 0.64187361 0.46976338 1
Li Li31 1 0.16858279 0.52670918 0.96976338 1
Li Li32 1 0.80662415 0.30854027 0.63643004 1
Li Li33 1 0.47329082 0.64187361 0.96976338 1
Li Li34 1 0.35812639 0.52670918 0.46976338 1
Li Li35 1 0.35812639 0.83141721 0.96976338 1
####################################################################### 
# 
# 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_LiBr_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2409698'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   4.37552404
_cell_length_b                   4.37552404
_cell_length_c                   12.22550011
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li4 Br4'
_cell_volume                     234.05977497
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.72116041 0.13074744 0.31425357 1
Br Br1 1 0.13074744 0.27883959 0.06425357 1
Br Br2 1 0.27883959 0.86925256 0.81425357 1
Br Br3 1 0.86925256 0.72116041 0.56425357 1
Li Li4 1 0.29329613 0.91760921 0.17289525 1
Li Li5 1 0.91760921 0.70670387 0.92289525 1
Li Li6 1 0.70670387 0.08239079 0.67289525 1
Li Li7 1 0.08239079 0.29329613 0.42289525 1
####################################################################### 
# 
# 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_LiI_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2409679'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   8.21586990
_cell_length_b                   4.59058428
_cell_length_c                   7.63786983
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiI
_chemical_formula_sum            'Li4 I4'
_cell_volume                     288.06717358
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.35537033 0.00255206 0.28203386 1
Li Li1 1 0.85537033 0.99744794 0.28203386 1
Li Li2 1 0.64462967 0.99744794 0.78203386 1
Li Li3 1 0.14462967 0.00255206 0.78203386 1
I I4 1 0.94048154 0.54372841 0.94635034 1
I I5 1 0.44048154 0.45627159 0.94635034 1
I I6 1 0.05951846 0.45627159 0.44635034 1
I I7 1 0.55951846 0.54372841 0.44635034 1
####################################################################### 
# 
# 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_LiBr_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2409699'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   5.03594208
_cell_length_b                   10.60137177
_cell_length_c                   7.20015574
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li8 Br8'
_cell_volume                     384.40115226
_cell_formula_units_Z            8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.80412140 0.39746729 0.38731876 1
Br Br1 1 0.30412140 0.60253271 0.88731876 1
Br Br2 1 0.69587860 0.89746729 0.38731876 1
Br Br3 1 0.19587860 0.60253271 0.38731876 1
Br Br4 1 0.30412140 0.10253271 0.38731876 1
Br Br5 1 0.69587860 0.39746729 0.88731876 1
Br Br6 1 0.19587860 0.10253271 0.88731876 1
Br Br7 1 0.80412140 0.89746729 0.88731876 1
Li Li8 1 0.27955955 0.84494841 0.97471505 1
Li Li9 1 0.77955955 0.15505159 0.47471505 1
Li Li10 1 0.22044045 0.34494841 0.97471505 1
Li Li11 1 0.72044045 0.15505159 0.97471505 1
Li Li12 1 0.77955955 0.65505159 0.97471505 1
Li Li13 1 0.22044045 0.84494841 0.47471505 1
Li Li14 1 0.72044045 0.65505159 0.47471505 1
Li Li15 1 0.27955955 0.34494841 0.47471505 1
####################################################################### 
# 
# 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_LiBr_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2409684'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   4.57066679
_cell_length_b                   4.57066679
_cell_length_c                   13.60881805
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li4 Br4'
_cell_volume                     284.30174864
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.80931306 0.83827640 0.95994797 1
Br Br1 1 0.83827640 0.19068694 0.70994797 1
Br Br2 1 0.19068694 0.16172360 0.45994797 1
Br Br3 1 0.16172360 0.80931306 0.20994797 1
Li Li4 1 0.70400673 0.19426483 0.17258501 1
Li Li5 1 0.19426483 0.29599327 0.92258501 1
Li Li6 1 0.29599327 0.80573517 0.67258501 1
Li Li7 1 0.80573517 0.70400673 0.42258501 1
####################################################################### 
# 
# 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_LiBr_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2409689'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   4.39137363
_cell_length_b                   4.39137363
_cell_length_c                   9.27472115
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                120.00000334
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li3 Br3'
_cell_volume                     154.89316649
_cell_formula_units_Z            3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.55453110 0.35963851 0.68057539 1
Li Li1 1 0.64036149 0.19489259 0.01390872 1
Li Li2 1 0.80510741 0.44546890 0.34724206 1
Br Br3 1 0.25993305 0.95096469 0.15608307 1
Br Br4 1 0.04903531 0.30896837 0.48941640 1
Br Br5 1 0.69103163 0.74006695 0.82274973 1
####################################################################### 
# 
# 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_KBr
_database_code_depnum_ccdc_archive 'CCDC 2409703'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   6.16875410
_cell_length_b                   4.22619057
_cell_length_c                   12.52448273
_cell_angle_alpha                90.00000250
_cell_angle_beta                 121.43942473
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     KBr
_chemical_formula_sum            'K4 Br4'
_cell_volume                     278.58206621
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.53679981 0.96599567 0.77360120 1
Br Br1 1 0.03679981 0.46599567 0.77360120 1
Br Br2 1 0.53679981 0.03400433 0.27360120 1
Br Br3 1 0.03679981 0.53400433 0.27360120 1
K K4 1 0.00863194 0.92484957 0.56433761 1
K K5 1 0.50863194 0.42484957 0.56433761 1
K K6 1 0.00863194 0.07515043 0.06433761 1
K K7 1 0.50863194 0.57515043 0.06433761 1
####################################################################### 
# 
# 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_LiBr_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2409685'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   11.70823002
_cell_length_b                   4.62501812
_cell_length_c                   4.44527960
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li4 Br4'
_cell_volume                     240.71533972
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.68231773 0.14192685 0.62322995 1
Li Li1 1 0.31768227 0.64192685 0.87677005 1
Li Li2 1 0.81768227 0.85807315 0.12322995 1
Li Li3 1 0.18231773 0.35807315 0.37677005 1
Br Br4 1 0.42106265 0.30239922 0.47021455 1
Br Br5 1 0.57893735 0.80239922 0.02978545 1
Br Br6 1 0.07893735 0.69760078 0.97021455 1
Br Br7 1 0.92106265 0.19760078 0.52978545 1
####################################################################### 
# 
# 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_LiI_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2409693'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   8.34851837
_cell_length_b                   8.34851837
_cell_length_c                   7.48035669
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                120.00000334
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiI
_chemical_formula_sum            'Li6 I6'
_cell_volume                     451.51453834
_cell_formula_units_Z            6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.72633380 0.98400766 0.00945182 1
I I1 1 0.74232614 0.72633380 0.67611848 1
I I2 1 0.25767386 0.27366620 0.67611848 1
I I3 1 0.98400766 0.25767386 0.34278515 1
I I4 1 0.01599234 0.74232614 0.34278515 1
I I5 1 0.27366620 0.01599234 0.00945182 1
Li Li6 1 0.78238750 0.31749994 0.01818414 1
Li Li7 1 0.46488756 0.78238750 0.68485080 1
Li Li8 1 0.53511244 0.21761251 0.68485080 1
Li Li9 1 0.31749994 0.53511244 0.35151747 1
Li Li10 1 0.68250006 0.46488756 0.35151747 1
Li Li11 1 0.21761251 0.68250006 0.01818414 1
####################################################################### 
# 
# 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_LiBr_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2409701'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   14.15332603
_cell_length_b                   14.15332603
_cell_length_c                   6.71234226
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                120.00000334
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li18 Br18'
_cell_volume                     1164.45237884
_cell_formula_units_Z            18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.54257114 0.89231827 0.47629940 1
Br Br1 1 0.54257114 0.65025287 0.97629940 1
Br Br2 1 0.44101506 0.12409553 0.64296606 1
Br Br3 1 0.68308046 0.55898494 0.64296606 1
Br Br4 1 0.77434840 0.98358620 0.80963273 1
Br Br5 1 0.10768173 0.65025287 0.47629940 1
Br Br6 1 0.68308046 0.12409553 0.14296606 1
Br Br7 1 0.44101506 0.31691954 0.14296606 1
Br Br8 1 0.34974713 0.45742886 0.47629940 1
Br Br9 1 0.34974713 0.89231827 0.97629940 1
Br Br10 1 0.87590447 0.55898494 0.14296606 1
Br Br11 1 0.87590447 0.31691954 0.64296606 1
Br Br12 1 0.01641380 0.79076220 0.80963273 1
Br Br13 1 0.01641380 0.22565160 0.30963273 1
Br Br14 1 0.10768173 0.45742886 0.97629940 1
Br Br15 1 0.77434840 0.79076220 0.30963273 1
Br Br16 1 0.20923780 0.22565160 0.80963273 1
Br Br17 1 0.20923780 0.98358620 0.30963273 1
Li Li18 1 0.43644981 0.38735153 0.54835196 1
Li Li19 1 0.43644981 0.04909827 0.04835196 1
Li Li20 1 0.94598180 0.23021686 0.71501863 1
Li Li21 1 0.28423506 0.05401820 0.71501863 1
Li Li22 1 0.27931513 0.38243161 0.88168530 1
Li Li23 1 0.61264847 0.04909827 0.54835196 1
Li Li24 1 0.28423506 0.23021686 0.21501863 1
Li Li25 1 0.94598180 0.71576494 0.21501863 1
Li Li26 1 0.95090173 0.56355019 0.54835196 1
Li Li27 1 0.95090173 0.38735153 0.04835196 1
Li Li28 1 0.76978314 0.05401820 0.21501863 1
Li Li29 1 0.76978314 0.71576494 0.71501863 1
Li Li30 1 0.61756839 0.89688353 0.88168530 1
Li Li31 1 0.61756839 0.72068487 0.38168530 1
Li Li32 1 0.61264847 0.56355019 0.04835196 1
Li Li33 1 0.27931513 0.89688353 0.38168530 1
Li Li34 1 0.10311647 0.72068487 0.88168530 1
Li Li35 1 0.10311647 0.38243161 0.38168530 1
####################################################################### 
# 
# 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_LiBr_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2409681'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   6.80802441
_cell_length_b                   5.51876116
_cell_length_c                   6.82483101
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li4 Br4'
_cell_volume                     256.42159967
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.08103710 0.04410622 0.72881824 1
Li Li1 1 0.91896290 0.54410622 0.77118176 1
Li Li2 1 0.41896290 0.95589378 0.22881824 1
Li Li3 1 0.58103710 0.45589378 0.27118176 1
Br Br4 1 0.84349802 0.17746025 0.46654522 1
Br Br5 1 0.15650198 0.67746025 0.03345478 1
Br Br6 1 0.65650198 0.82253975 0.96654522 1
Br Br7 1 0.34349802 0.32253975 0.53345478 1
####################################################################### 
# 
# 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_LiBr_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 2409677'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   4.18740034
_cell_length_b                   4.18740034
_cell_length_c                   11.88498974
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li4 Br4'
_cell_volume                     208.39523248
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.35399050 0.53804335 0.57782155 1
Li Li1 1 0.53804335 0.64600950 0.32782155 1
Li Li2 1 0.64600950 0.46195665 0.07782155 1
Li Li3 1 0.46195665 0.35399050 0.82782155 1
Br Br4 1 0.88994706 0.73063743 0.87539685 1
Br Br5 1 0.73063743 0.11005294 0.62539685 1
Br Br6 1 0.11005294 0.26936257 0.37539685 1
Br Br7 1 0.26936257 0.88994706 0.12539685 1
####################################################################### 
# 
# 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_NaBr
_database_code_depnum_ccdc_archive 'CCDC 2409680'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   8.07525063
_cell_length_b                   4.89853096
_cell_length_c                   7.54273558
_cell_angle_alpha                90.00000250
_cell_angle_beta                 117.69847548
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     NaBr
_chemical_formula_sum            'Na4 Br4'
_cell_volume                     264.17590757
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.96314970 0.00682858 0.32564712 1
Na Na1 1 0.46314970 0.50682858 0.32564712 1
Na Na2 1 0.96314970 0.99317142 0.82564712 1
Na Na3 1 0.46314970 0.49317142 0.82564712 1
Br Br4 1 0.31990081 0.00015080 0.48397440 1
Br Br5 1 0.81990081 0.50015080 0.48397440 1
Br Br6 1 0.31990081 0.99984920 0.98397440 1
Br Br7 1 0.81990081 0.49984920 0.98397440 1
####################################################################### 
# 
# 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_LiI_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2409705'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   5.03877354
_cell_length_b                   10.30849266
_cell_length_c                   7.06549311
_cell_angle_alpha                90.00000250
_cell_angle_beta                 122.33076441
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiI
_chemical_formula_sum            'Li4 I4'
_cell_volume                     310.10319292
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.35180348 0.59377193 0.44983077 1
Li Li1 1 0.85180348 0.09377193 0.44983077 1
Li Li2 1 0.35180348 0.40622807 0.94983077 1
Li Li3 1 0.85180348 0.90622807 0.94983077 1
I I4 1 0.17492384 0.34678423 0.46781838 1
I I5 1 0.67492384 0.84678423 0.46781838 1
I I6 1 0.17492384 0.65321577 0.96781838 1
I I7 1 0.67492384 0.15321577 0.96781838 1
####################################################################### 
# 
# 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_NaBr_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2409683'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   8.88319588
_cell_length_b                   4.14615917
_cell_length_c                   6.65015411
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     NaBr
_chemical_formula_sum            'Na4 Br4'
_cell_volume                     244.93278420
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.65591957 0.72814757 0.36798930 1
Br Br1 1 0.34408043 0.22814757 0.13201070 1
Br Br2 1 0.84408043 0.27185243 0.86798930 1
Br Br3 1 0.15591957 0.77185243 0.63201070 1
Na Na4 1 0.58912207 0.80751920 0.97377060 1
Na Na5 1 0.41087793 0.30751920 0.52622940 1
Na Na6 1 0.91087793 0.19248080 0.47377060 1
Na Na7 1 0.08912207 0.69248080 0.02622940 1
####################################################################### 
# 
# 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_NaI
_database_code_depnum_ccdc_archive 'CCDC 2409704'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   11.19791031
_cell_length_b                   11.19791031
_cell_length_c                   12.29378223
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     NaI
_chemical_formula_sum            'Na16 I16'
_cell_volume                     1541.55663648
_cell_formula_units_Z            16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.90976351 0.14048809 0.71773407 1
I I1 1 0.64048809 0.90976351 0.96773407 1
I I2 1 0.09023649 0.14048809 0.21773407 1
I I3 1 0.09023649 0.85951191 0.71773407 1
I I4 1 0.35951191 0.09023649 0.96773407 1
I I5 1 0.85951191 0.40976352 0.96773407 1
I I6 1 0.14048809 0.59023648 0.96773407 1
I I7 1 0.35951191 0.90976351 0.46773407 1
I I8 1 0.64048809 0.09023649 0.46773407 1
I I9 1 0.59023648 0.35951191 0.21773407 1
I I10 1 0.85951191 0.59023648 0.46773407 1
I I11 1 0.40976352 0.64048809 0.21773407 1
I I12 1 0.14048809 0.40976352 0.46773407 1
I I13 1 0.59023648 0.64048809 0.71773407 1
I I14 1 0.40976352 0.35951191 0.71773407 1
I I15 1 0.90976351 0.85951191 0.21773407 1
Na Na16 1 0.68426377 0.29927513 0.55190110 1
Na Na17 1 0.79927513 0.68426377 0.80190110 1
Na Na18 1 0.31573623 0.29927513 0.05190110 1
Na Na19 1 0.31573623 0.70072487 0.55190110 1
Na Na20 1 0.20072487 0.31573623 0.80190110 1
Na Na21 1 0.70072487 0.18426377 0.80190110 1
Na Na22 1 0.29927513 0.81573623 0.80190110 1
Na Na23 1 0.20072487 0.68426377 0.30190110 1
Na Na24 1 0.79927513 0.31573623 0.30190110 1
Na Na25 1 0.81573623 0.20072487 0.05190110 1
Na Na26 1 0.70072487 0.81573623 0.30190110 1
Na Na27 1 0.18426377 0.79927513 0.05190110 1
Na Na28 1 0.29927513 0.18426377 0.30190110 1
Na Na29 1 0.81573623 0.79927513 0.55190110 1
Na Na30 1 0.18426377 0.20072487 0.55190110 1
Na Na31 1 0.68426377 0.70072487 0.05190110 1
####################################################################### 
# 
# 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_LiBr_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 2409695'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   4.02809572
_cell_length_b                   11.95112228
_cell_length_c                   5.49534035
_cell_angle_alpha                90.00000250
_cell_angle_beta                 125.13906499
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li4 Br4'
_cell_volume                     216.33540136
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.55480406 0.35495101 0.66097617 1
Li Li1 1 0.05480406 0.85495101 0.66097617 1
Li Li2 1 0.55480406 0.64504899 0.16097617 1
Li Li3 1 0.05480406 0.14504899 0.16097617 1
Br Br4 1 0.20377243 0.84879494 0.12963641 1
Br Br5 1 0.70377243 0.34879494 0.12963641 1
Br Br6 1 0.20377243 0.15120506 0.62963641 1
Br Br7 1 0.70377243 0.65120506 0.62963641 1
####################################################################### 
# 
# 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_LiBr_CCDC11
_database_code_depnum_ccdc_archive 'CCDC 2409702'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   6.86027193
_cell_length_b                   8.84801960
_cell_length_c                   4.14446115
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li4 Br4'
_cell_volume                     251.56804819
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.83204240 0.07928413 0.35426873 1
Li Li1 1 0.33204240 0.42071587 0.35426873 1
Li Li2 1 0.16795760 0.92071587 0.85426873 1
Li Li3 1 0.66795760 0.57928413 0.85426873 1
Br Br4 1 0.08614224 0.68104807 0.60061742 1
Br Br5 1 0.58614224 0.81895193 0.60061742 1
Br Br6 1 0.91385776 0.31895193 0.10061742 1
Br Br7 1 0.41385776 0.18104807 0.10061742 1
####################################################################### 
# 
# 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_LiBr_CCDC12
_database_code_depnum_ccdc_archive 'CCDC 2409700'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   8.99029541
_cell_length_b                   8.99029541
_cell_length_c                   6.34103012
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li8 Br8'
_cell_volume                     512.51636924
_cell_formula_units_Z            8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.56139416 0.74913369 0.70303464 1
Br Br1 1 0.75086631 0.93860584 0.20303464 1
Br Br2 1 0.06139416 0.75086631 0.79696536 1
Br Br3 1 0.24913369 0.06139416 0.20303464 1
Br Br4 1 0.93860584 0.24913369 0.79696536 1
Br Br5 1 0.43860585 0.25086631 0.70303464 1
Br Br6 1 0.25086631 0.56139416 0.29696536 1
Br Br7 1 0.74913369 0.43860585 0.29696536 1
Li Li8 1 0.16332033 0.26297522 0.54154134 1
Li Li9 1 0.23702478 0.33667967 0.04154134 1
Li Li10 1 0.66332033 0.23702478 0.95845866 1
Li Li11 1 0.76297522 0.66332033 0.04154134 1
Li Li12 1 0.33667967 0.76297522 0.95845866 1
Li Li13 1 0.83667967 0.73702478 0.54154134 1
Li Li14 1 0.73702478 0.16332033 0.45845866 1
Li Li15 1 0.26297522 0.83667967 0.45845866 1
####################################################################### 
# 
# 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_LiBr_CCDC13
_database_code_depnum_ccdc_archive 'CCDC 2409682'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   4.60646582
_cell_length_b                   5.85857153
_cell_length_c                   7.30211735
_cell_angle_alpha                90.00000250
_cell_angle_beta                 115.37924376
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li4 Br4'
_cell_volume                     178.04592828
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.65370576 0.34930357 0.98377183 1
Li Li1 1 0.15370576 0.84930357 0.98377183 1
Li Li2 1 0.65370576 0.65069643 0.48377183 1
Li Li3 1 0.15370576 0.15069643 0.48377183 1
Br Br4 1 0.98250118 0.77948397 0.19716144 1
Br Br5 1 0.48250118 0.27948397 0.19716144 1
Br Br6 1 0.98250118 0.22051603 0.69716144 1
Br Br7 1 0.48250118 0.72051603 0.69716144 1
####################################################################### 
# 
# 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_LiCl
_database_code_depnum_ccdc_archive 'CCDC 2409691'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   4.31205273
_cell_length_b                   4.31205273
_cell_length_c                   12.93275547
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiCl
_chemical_formula_sum            'Li8 Cl8'
_cell_volume                     240.46905209
_cell_formula_units_Z            8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.95528162 0.98611689 0.36121655 1
Cl Cl1 1 0.98611689 0.95528162 0.63878345 1
Cl Cl2 1 0.45528162 0.51388311 0.38878345 1
Cl Cl3 1 0.01388311 0.04471838 0.13878345 1
Cl Cl4 1 0.54471838 0.48611689 0.88878345 1
Cl Cl5 1 0.04471838 0.01388311 0.86121655 1
Cl Cl6 1 0.48611689 0.54471838 0.11121655 1
Cl Cl7 1 0.51388311 0.45528162 0.61121655 1
Li Li8 1 0.08843601 0.44994426 0.77078205 1
Li Li9 1 0.44994426 0.08843601 0.22921795 1
Li Li10 1 0.58843601 0.05005574 0.97921795 1
Li Li11 1 0.55005574 0.91156399 0.72921795 1
Li Li12 1 0.41156399 0.94994426 0.47921795 1
Li Li13 1 0.91156399 0.55005574 0.27078205 1
Li Li14 1 0.94994426 0.41156399 0.52078205 1
Li Li15 1 0.05005574 0.58843601 0.02078205 1
####################################################################### 
# 
# 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_LiBr_CCDC14
_database_code_depnum_ccdc_archive 'CCDC 2409697'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   11.47334194
_cell_length_b                   8.67240238
_cell_length_c                   4.61838961
_cell_angle_alpha                90.00000250
_cell_angle_beta                 117.30852632
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li8 Br8'
_cell_volume                     408.32060119
_cell_formula_units_Z            8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.36179200 0.29921097 0.92381334 1
Br Br1 1 0.86179200 0.20078903 0.42381334 1
Br Br2 1 0.63820800 0.70078903 0.07618666 1
Br Br3 1 0.63820800 0.29921097 0.57618666 1
Br Br4 1 0.36179200 0.70078903 0.42381334 1
Br Br5 1 0.13820800 0.20078903 0.07618666 1
Br Br6 1 0.13820800 0.79921097 0.57618666 1
Br Br7 1 0.86179200 0.79921097 0.92381334 1
Li Li8 1 0.65253472 0.86801340 0.53873406 1
Li Li9 1 0.15253472 0.63198660 0.03873406 1
Li Li10 1 0.34746528 0.13198660 0.46126594 1
Li Li11 1 0.34746528 0.86801340 0.96126594 1
Li Li12 1 0.65253472 0.13198660 0.03873406 1
Li Li13 1 0.84746528 0.63198660 0.46126594 1
Li Li14 1 0.84746528 0.36801340 0.96126594 1
Li Li15 1 0.15253472 0.36801340 0.53873406 1
####################################################################### 
# 
# 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_LiBr_CCDC15
_database_code_depnum_ccdc_archive 'CCDC 2409692'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   10.89362526
_cell_length_b                   6.23931265
_cell_length_c                   6.30083609
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li8 Br8'
_cell_volume                     428.25985112
_cell_formula_units_Z            8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.19493032 0.15689874 0.66956502 1
Li Li1 1 0.19493032 0.34310126 0.16956502 1
Li Li2 1 0.69493032 0.34310126 0.33043498 1
Li Li3 1 0.30506969 0.84310126 0.16956502 1
Li Li4 1 0.80506968 0.65689874 0.83043498 1
Li Li5 1 0.30506968 0.65689874 0.66956502 1
Li Li6 1 0.69493031 0.15689874 0.83043498 1
Li Li7 1 0.80506968 0.84310126 0.33043498 1
Br Br8 1 0.96418846 0.55559132 0.22374117 1
Br Br9 1 0.96418846 0.94440868 0.72374117 1
Br Br10 1 0.46418846 0.94440868 0.77625883 1
Br Br11 1 0.53581154 0.44440869 0.72374117 1
Br Br12 1 0.03581154 0.05559132 0.27625883 1
Br Br13 1 0.53581154 0.05559132 0.22374117 1
Br Br14 1 0.46418846 0.55559132 0.27625883 1
Br Br15 1 0.03581154 0.44440868 0.77625883 1
####################################################################### 
# 
# 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_LiBr_CCDC16
_database_code_depnum_ccdc_archive 'CCDC 2409694'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   6.05355406
_cell_length_b                   6.05355406
_cell_length_c                   5.68219805
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                120.00000334
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li3 Br3'
_cell_volume                     180.32993812
_cell_formula_units_Z            3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.39440989 0.09558988 0.68373361 1
Li Li1 1 0.90441012 0.29882002 0.35040027 1
Li Li2 1 0.70117998 0.60559011 0.01706694 1
Br Br3 1 0.70273441 0.92724067 0.70290445 1
Br Br4 1 0.07275933 0.77549374 0.36957111 1
Br Br5 1 0.22450626 0.29726559 0.03623778 1
####################################################################### 
# 
# 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_LiBr_CCDC17
_database_code_depnum_ccdc_archive 'CCDC 2409686'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   10.62867832
_cell_length_b                   4.93743801
_cell_length_c                   8.66457748
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Li8 Br8'
_cell_volume                     454.70351270
_cell_formula_units_Z            8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.86383663 0.71753383 0.02880490 1
Br Br1 1 0.86383663 0.28246617 0.52880490 1
Br Br2 1 0.36383663 0.78246617 0.97119510 1
Br Br3 1 0.63616337 0.78246617 0.52880490 1
Br Br4 1 0.13616337 0.71753383 0.47119510 1
Br Br5 1 0.63616337 0.21753383 0.02880490 1
Br Br6 1 0.36383663 0.21753383 0.47119510 1
Br Br7 1 0.13616337 0.28246617 0.97119510 1
Li Li8 1 0.11769700 0.87014329 0.96454084 1
Li Li9 1 0.11769700 0.12985671 0.46454084 1
Li Li10 1 0.61769700 0.62985671 0.03545916 1
Li Li11 1 0.38230300 0.62985671 0.46454084 1
Li Li12 1 0.88230300 0.87014329 0.53545916 1
Li Li13 1 0.38230300 0.37014329 0.96454084 1
Li Li14 1 0.61769700 0.37014329 0.53545916 1
Li Li15 1 0.88230300 0.12985671 0.03545916 1
####################################################################### 
# 
# 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_NaBr_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2409688'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   6.92070532
_cell_length_b                   8.04612923
_cell_length_c                   9.74801636
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     NaBr
_chemical_formula_sum            'Na8 Br8'
_cell_volume                     542.81721207
_cell_formula_units_Z            8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.01533806 0.70993593 0.99297678 1
Br Br1 1 0.01533806 0.79006407 0.49297678 1
Br Br2 1 0.51533806 0.79006407 0.00702322 1
Br Br3 1 0.48466194 0.29006407 0.49297678 1
Br Br4 1 0.98466194 0.20993593 0.50702322 1
Br Br5 1 0.48466194 0.20993593 0.99297678 1
Br Br6 1 0.51533806 0.70993593 0.50702322 1
Br Br7 1 0.98466194 0.29006407 0.00702322 1
Na Na8 1 0.12342852 0.49164844 0.26758566 1
Na Na9 1 0.12342852 0.00835156 0.76758567 1
Na Na10 1 0.62342852 0.00835156 0.73241433 1
Na Na11 1 0.37657148 0.50835156 0.76758567 1
Na Na12 1 0.87657148 0.99164844 0.23241433 1
Na Na13 1 0.37657148 0.99164844 0.26758567 1
Na Na14 1 0.62342852 0.49164844 0.23241433 1
Na Na15 1 0.87657148 0.50835156 0.73241434 1
####################################################################### 
# 
# 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_LiI_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2409687'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   14.82498264
_cell_length_b                   14.82498264
_cell_length_c                   6.37125826
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                90.00000250
_symmetry_Int_Tables_number      1
_chemical_formula_structural     LiI
_chemical_formula_sum            'Li16 I16'
_cell_volume                     1400.27584331
_cell_formula_units_Z            16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.88523674 0.62053484 0.81632358 1
I I1 1 0.12053484 0.88523674 0.06632358 1
I I2 1 0.11476326 0.62053484 0.31632358 1
I I3 1 0.11476326 0.37946516 0.81632358 1
I I4 1 0.87946516 0.11476326 0.06632358 1
I I5 1 0.37946516 0.38523674 0.06632358 1
I I6 1 0.62053484 0.61476326 0.06632358 1
I I7 1 0.87946516 0.88523674 0.56632358 1
I I8 1 0.12053484 0.11476326 0.56632358 1
I I9 1 0.61476326 0.87946516 0.31632358 1
I I10 1 0.37946516 0.61476326 0.56632358 1
I I11 1 0.38523674 0.12053484 0.31632358 1
I I12 1 0.62053484 0.38523674 0.56632358 1
I I13 1 0.61476326 0.12053484 0.81632358 1
I I14 1 0.38523674 0.87946516 0.81632358 1
I I15 1 0.88523674 0.37946516 0.31632358 1
Li Li16 1 0.79377812 0.36834587 0.91468376 1
Li Li17 1 0.86834587 0.79377812 0.16468376 1
Li Li18 1 0.20622188 0.36834587 0.41468376 1
Li Li19 1 0.20622188 0.63165413 0.91468376 1
Li Li20 1 0.13165413 0.20622188 0.16468376 1
Li Li21 1 0.63165413 0.29377812 0.16468376 1
Li Li22 1 0.36834587 0.70622188 0.16468376 1
Li Li23 1 0.13165413 0.79377812 0.66468376 1
Li Li24 1 0.86834587 0.20622188 0.66468376 1
Li Li25 1 0.70622188 0.13165413 0.41468376 1
Li Li26 1 0.63165413 0.70622188 0.66468376 1
Li Li27 1 0.29377812 0.86834587 0.41468376 1
Li Li28 1 0.36834587 0.29377812 0.66468376 1
Li Li29 1 0.70622188 0.86834587 0.91468376 1
Li Li30 1 0.29377812 0.13165413 0.91468376 1
Li Li31 1 0.79377812 0.63165413 0.41468376 1
####################################################################### 
# 
# 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_NaBr_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2409690'
loop_
_audit_author_name
_audit_author_address
'Tri Minh Nguyen'
;Deakin University
Australia
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   13.47879791
_cell_length_b                   13.47879791
_cell_length_c                   7.17156363
_cell_angle_alpha                90.00000250
_cell_angle_beta                 90.00000250
_cell_angle_gamma                120.00000334
_symmetry_Int_Tables_number      1
_chemical_formula_structural     NaBr
_chemical_formula_sum            'Na18 Br18'
_cell_volume                     1128.35769984
_cell_formula_units_Z            18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.90941382 0.40258529 0.34639159 1
Br Br1 1 0.90941382 0.50682854 0.84639159 1
Br Br2 1 0.93074805 0.75725284 0.51305825 1
Br Br3 1 0.82650480 0.06925195 0.51305825 1
Br Br4 1 0.26408138 0.84016187 0.67972492 1
Br Br5 1 0.59741471 0.50682854 0.34639159 1
Br Br6 1 0.82650480 0.75725284 0.01305825 1
Br Br7 1 0.93074805 0.17349520 0.01305825 1
Br Br8 1 0.49317146 0.09058618 0.34639159 1
Br Br9 1 0.49317146 0.40258529 0.84639159 1
Br Br10 1 0.24274716 0.06925195 0.01305825 1
Br Br11 1 0.24274716 0.17349520 0.51305825 1
Br Br12 1 0.15983813 0.42391951 0.67972492 1
Br Br13 1 0.15983813 0.73591862 0.17972492 1
Br Br14 1 0.59741471 0.09058618 0.84639159 1
Br Br15 1 0.26408138 0.42391951 0.17972492 1
Br Br16 1 0.57608049 0.73591862 0.67972492 1
Br Br17 1 0.57608049 0.84016187 0.17972492 1
Na Na18 1 0.73405477 0.19280857 0.27926155 1
Na Na19 1 0.73405477 0.54124620 0.77926155 1
Na Na20 1 0.14052476 0.93261190 0.44592822 1
Na Na21 1 0.79208714 0.85947524 0.44592822 1
Na Na22 1 0.47385809 0.87457953 0.61259488 1
Na Na23 1 0.80719143 0.54124620 0.27926155 1
Na Na24 1 0.79208714 0.93261190 0.94592822 1
Na Na25 1 0.14052476 0.20791286 0.94592822 1
Na Na26 1 0.45875380 0.26594523 0.27926155 1
Na Na27 1 0.45875380 0.19280857 0.77926155 1
Na Na28 1 0.06738810 0.85947524 0.94592822 1
Na Na29 1 0.06738810 0.20791286 0.44592822 1
Na Na30 1 0.12542047 0.59927856 0.61259488 1
Na Na31 1 0.12542047 0.52614191 0.11259488 1
Na Na32 1 0.80719143 0.26594523 0.77926155 1
Na Na33 1 0.47385809 0.59927856 0.11259488 1
Na Na34 1 0.40072144 0.52614191 0.61259488 1
Na Na35 1 0.40072144 0.87457953 0.11259488 1
