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#$Date: 2025-06-07 04:58:42 +0300 (Sat, 07 Jun 2025) $
#$Revision: 300011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574836.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_1574836
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     KI
_chemical_formula_sum            'I4 K4'
_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                90.00000052
_cell_angle_beta                 90.00000567
_cell_angle_gamma                89.99995957
_cell_formula_units_Z            4
_cell_length_a                   10.63927541
_cell_length_b                   5.88914438
_cell_length_c                   7.11982419
_cell_volume                     446.101
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           KI_CCDC1
_cod_original_cell_volume        446.10133478
_cod_original_formula_sum        'K4 I4'
_cod_database_code               1574836
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
K K0 1 0.33893251 0.42775073 0.10115722 1
K K1 1 0.83893249 0.07224889 0.10115717 1
K K2 1 0.66106752 0.57224929 0.60115775 1
K K3 1 0.16106751 0.92775108 0.60115771 1
I I4 1 0.15876176 0.92638281 0.10104494 1
I I5 1 0.65876168 0.57361738 0.10104505 1
I I6 1 0.84123819 0.07361715 0.60104362 1
I I7 1 0.34123833 0.42638267 0.60104388 1
