#------------------------------------------------------------------------------
#$Date: 2023-04-11 19:03:31 +0300 (Tue, 11 Apr 2023) $
#$Revision: 282575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/03/3000366.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_3000366
loop_
_publ_author_name
'Wilson, Catrina E.'
'Gibson, Amanda E.'
'Cuillier, Paul M.'
'Li, Cheng-Han'
'Crosby, Patrice H.N.'
'Trigg, Edward B.'
'Najmr, Stan'
'Murray, Christopher B.'
'Jinschek, Joerg R.'
'Doan-Nguyen, Vicky'
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.964 W0.036'
_chemical_formula_weight         87.7708423
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2020-07-07
_audit_creation_method           P_cif.py
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.55959
_cell_length_b                   4.55959
_cell_length_c                   2.85856
_cell_volume                     59.429
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            W0p036V0p964O2_P42mnm_1.50_-_19.20.cif
_cod_data_source_block           P42mnm_1.5-19.2
_cod_depositor_comments
'Releasing structure 3000366 into public domain as published material.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               3000366
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.199900 0.800100 0.500000 0.013109 Uani 1.0000
O2 O 0.800100 0.199900 0.500000 0.013109 Uani 1.0000
O3 O 0.300100 0.300100 0.000000 0.013109 Uani 1.0000
O4 O 0.699900 0.699900 0.000000 0.013109 Uani 1.0000
V1 V 0.500000 0.500000 0.500000 0.006212 Uani 0.9636
V2 V 0.000000 0.000000 0.000000 0.006212 Uani 0.9636
W1 W 0.500000 0.500000 0.500000 0.006212 Uani 0.0364
W2 W 0.000000 0.000000 0.000000 0.006212 Uani 0.0364
loop_
_atom_type_symbol
O
V
W
