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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/1/57/48/1574837.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_1574837
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     Na2IBr
_chemical_formula_sum            'Br2 I2 Na4'
_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                55.48903608
_cell_angle_beta                 90.00000607
_cell_angle_gamma                90.00000800
_cell_formula_units_Z            2
_cell_length_a                   4.46487017
_cell_length_b                   7.61023860
_cell_length_c                   8.82779691
_cell_volume                     247.170
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Na2IBr_CCDC1
_cod_original_cell_volume        247.17015419
_cod_original_formula_sum        'Na4 I2 Br2'
_cod_database_code               1574837
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 0.02036816 0.51304513 0.25536571 1
Na Na1 1 0.52121368 0.01433436 0.75363587 1
Na Na2 1 0.02121410 0.48566605 0.74636334 1
Na Na3 1 0.52036893 -0.01304501 0.24463393 1
I I4 1 0.52012618 0.50039169 0.00034131 1
I I5 1 0.02012656 0.99960811 0.49965914 1
Br Br6 1 0.02162459 -0.00008651 -0.00046231 1
Br Br7 1 0.52162447 0.50008619 0.50046302 1
