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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/1/57/48/1574842.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_1574842
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     KBr
_chemical_formula_sum            'Br4 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                89.99999975
_cell_angle_beta                 89.99997314
_cell_angle_gamma                89.99996671
_cell_formula_units_Z            4
_cell_length_a                   7.97653216
_cell_length_b                   4.63198529
_cell_length_c                   8.22376751
_cell_volume                     303.845
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           KBr_CCDC1
_cod_original_cell_volume        303.84501508
_cod_original_formula_sum        'K4 Br4'
_cod_database_code               1574842
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 0.08453750 0.74737835 0.98765076 1
K K1 1 0.58453765 0.25262234 0.98765060 1
K K2 1 0.91546253 0.25262276 0.48765075 1
K K3 1 0.41546233 0.74737691 0.48765076 1
Br Br4 1 0.24903657 0.24784598 0.73788332 1
Br Br5 1 0.74903657 0.75215438 0.73788300 1
Br Br6 1 0.75096334 0.75215416 0.23788334 1
Br Br7 1 0.25096351 0.24784512 0.23788331 1
