#------------------------------------------------------------------------------
#$Date: 2024-05-02 11:48:35 +0100 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007669.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_9007669
loop_
_publ_author_name
'Lyman, P. S.'
'Prewitt, C. T.'
_publ_section_title
;
 Room- and high-pressure crystal chemistry of CoAs and FeAs
 Note: anisoB's taken from ICSD
 Sample: P = 2.25 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              14
_journal_page_last               20
_journal_paper_doi               10.1107/S0108768184001695
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Fe'
_chemical_name_mineral           Westerveldite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4240
_cell_length_b                   5.9948
_cell_length_c                   3.3386
_cell_formula_units_Z            4
_cell_volume                     108.557
_database_code_amcsd             0009798
_diffrn_ambient_pressure         2.25e+06
_exptl_crystal_density_diffrn    8.001
_cod_original_formula_sum        'Fe As'
_cod_database_code               9007669
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_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
Fe 0.01043 0.00728 0.01129 0.00066 0.00000 0.00000
As 0.00894 0.00728 0.00791 0.00033 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.00320 0.19890 0.25000
As 0.19860 0.57660 0.25000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009798