#------------------------------------------------------------------------------
#$Date: 2024-05-06 08:39:41 +0100 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/97/9009771.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_9009771
loop_
_publ_author_name
'Fjellvag, H.'
'Gronvold, F.'
'Stolen, S.'
'Hauback, B. C.'
_publ_section_title
;
 On the crystallographic and magnetic structures of
 nearly stoichiometric iron monoxide
 Note: low-temperature polymorph
 Sample: Single-Phase Fe0.925O, T = 12 K
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              52
_journal_page_last               57
_journal_paper_doi               10.1006/jssc.1996.0206
_journal_volume                  124
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.925 O'
_chemical_name_mineral           Wuestite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                59.92
_cell_angle_beta                 59.92
_cell_angle_gamma                59.92
_cell_length_a                   6.073
_cell_length_b                   6.073
_cell_length_c                   6.073
_cell_formula_units_Z            8
_cell_volume                     158.091
_database_code_amcsd             0013898
_diffrn_ambient_temperature      12
_exptl_crystal_density_diffrn    5.685
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe.925 O'
_cod_database_code               9009771
loop_
_space_group_symop_operation_xyz
x,y,z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 0.00000 0.00000 0.00000 0.87000
Fe2 0.50000 0.50000 0.50000 0.87000
Fe3 0.50000 0.00000 0.00000 0.87000
Fe4 0.00000 0.50000 0.50000 0.87000
Fe5 0.12500 0.12500 0.12500 0.02750
Fe6 0.62500 0.62500 0.62500 0.02750
Fe7 0.12500 0.62500 0.62500 0.02750
Fe8 0.62500 0.12500 0.12500 0.02750
O1 0.25000 0.25000 0.25000 1.00000
O2 0.25000 0.25000 0.75000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 396260
2 AMCSD 0013898