#------------------------------------------------------------------------------
#$Date: 2025-06-07 04:58:42 +0300 (Sat, 07 Jun 2025) $
#$Revision: 300011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574841.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_1574841
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     NaIO3
_chemical_formula_sum            'I2 Na2 O6'
_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                90.29504169
_cell_angle_beta                 90.03713578
_cell_angle_gamma                106.45602786
_cell_formula_units_Z            2
_cell_length_a                   4.69207514
_cell_length_b                   5.91256374
_cell_length_c                   7.44017721
_cell_volume                     197.949
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           NaIO3
_cod_original_cell_volume        197.94877657
_cod_original_formula_sum        'Na2 I2 O6'
_cod_database_code               1574841
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 -0.07849716 0.00166257 0.79469507 1
Na Na1 1 -0.07663820 0.00330754 0.30214480 1
I I2 1 0.57949818 0.30617950 0.04905790 1
I I3 1 0.63940009 0.40551125 0.55046059 1
O O4 1 -0.04704522 0.26784063 0.04898645 1
O O5 1 0.92940119 0.25243311 0.54979634 1
O O6 1 0.75949819 0.60987254 0.36341033 1
O O7 1 0.43522723 0.10617295 0.85905047 1
O O8 1 0.43735560 0.10889483 0.23934824 1
O O9 1 -0.24486655 0.60479171 0.74304981 1
