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#$Date: 2025-06-07 05:00:35 +0300 (Sat, 07 Jun 2025) $
#$Revision: 300012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574852.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574852
loop_
_publ_author_name
'Nguyen, Tri Minh'
'Tawfik, Sherif Abdulkader'
'Tran, Truyen'
'Gupta, Sunil'
'Rana, Santu'
'Venkatesh, Svetha'
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D5MH00767D
_journal_year                    2025
_chemical_formula_structural     LiI
_chemical_formula_sum            'I8 Li8'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000328
_cell_angle_beta                 90.00002188
_cell_angle_gamma                89.99996486
_cell_formula_units_Z            8
_cell_length_a                   8.59968677
_cell_length_b                   9.33258631
_cell_length_c                   7.37288568
_cell_volume                     591.728
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           LiI_CCDC1
_cod_original_cell_volume        591.72803807
_cod_original_formula_sum        'Li8 I8'
_cod_database_code               1574852
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 0.13610957 0.13716238 0.46098000 1
Li Li1 1 0.63611038 0.36283811 0.46097991 1
Li Li2 1 0.86388737 0.13716120 0.96098405 1
Li Li3 1 0.86389086 0.86283713 0.46098181 1
Li Li4 1 0.13611267 0.86283922 0.96098293 1
Li Li5 1 0.36389005 0.63716236 0.46098124 1
Li Li6 1 0.36388793 0.36283847 0.96098423 1
Li Li7 1 0.63611223 0.63716109 0.96098220 1
I I8 1 0.17239330 0.85283219 0.33564106 1
I I9 1 0.67239200 0.64716866 0.33564069 1
I I10 1 0.82761069 0.85282834 0.83564058 1
I I11 1 0.82760655 0.14716738 0.33564122 1
I I12 1 0.17238891 0.14717211 0.83564018 1
I I13 1 0.32760786 0.35283175 0.33564157 1
I I14 1 0.32761019 0.64717114 0.83564023 1
I I15 1 0.67238944 0.35282848 0.83563969 1
