#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007959.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007959
loop_
_publ_author_name
'Huang, F. Q.'
'Ibers, J. A.'
_publ_section_title
;
 Na3VOS3
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i6
_journal_page_last               i7
_journal_paper_doi               10.1107/S1600536803028939
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     Na3VOS3
_chemical_formula_sum            'Na3 O S3 V'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.6673
_cell_length_b                   11.9122
_cell_length_c                   5.8846
_cell_formula_units_Z            4
_cell_volume                     677.664
_database_code_amcsd             0010417
_exptl_crystal_density_diffrn    2.275
_cod_original_formula_sum        'Na3 V S3 O'
_cod_database_code               9007959
_amcsd_formula_title             Na3VOS3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.01940 0.01160 0.01460 0.00000 0.00000 -0.00230
Na2 0.01330 0.01850 0.01490 -0.00160 0.00210 0.00040
V 0.00835 0.00893 0.00826 0.00000 0.00000 0.00038
S1 0.01060 0.00930 0.01400 0.00000 0.00000 0.00230
S2 0.01136 0.01397 0.01280 -0.00304 0.00159 0.00061
O 0.01100 0.01420 0.00850 0.00000 0.00000 0.00110
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.00000 0.88164 0.00000 0.01520
Na2 0.79336 0.61995 0.98035 0.01556
V 0.00000 0.70360 0.57890 0.00851
S1 0.00000 0.88180 0.48267 0.01130
S2 0.68988 0.87609 0.96390 0.01272
O 0.00000 0.69877 0.86300 0.01120
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010417
