#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/00/9000071.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_9000071
loop_
_publ_author_name
'Evans, H. T.'
'Mrose, M. E.'
_publ_section_title
;
 A crystal chemical study of montroseite and paramontroseite.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              861
_journal_page_last               875
_journal_volume                  40
_journal_year                    1955
_chemical_formula_structural     VO2
_chemical_formula_sum            'O2 V'
_chemical_name_mineral           Paramontroseite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.89
_cell_length_b                   9.39
_cell_length_c                   2.93
_cell_formula_units_Z            4
_cell_volume                     134.537
_database_code_amcsd             0000074
_exptl_crystal_density_diffrn    4.095
_cod_original_formula_sum        'V O2'
_cod_database_code               9000071
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
V 0.08800 0.14300 0.25000 0.03065
O1 0.10600 -0.23500 0.25000 0.03065
O2 -0.22700 -0.01300 0.25000 0.03065
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 7969460
2 AMCSD 0000074
