#------------------------------------------------------------------------------
#$Date: 2016-02-16 12:49:47 +0000 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007668.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_9007668
loop_
_publ_author_name
'Lyman, P. S.'
'Prewitt, C. T.'
_publ_section_title
;
 Room- and high-pressure crystal chemistry of CoAs and FeAs
 Locality: synthetic
 Note: anisoB's taken from ICSD
 Sample: Pnam refinement, P = .0001 GPa
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              14
_journal_page_last               20
_journal_volume                  40
_journal_year                    1984
_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                   5.4401
_cell_length_b                   6.0259
_cell_length_c                   3.3712
_cell_volume                     110.513
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    7.860
_cod_original_formula_sum        'Fe As'
_cod_database_code               9007668
loop_
_symmetry_equiv_pos_as_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 0.00465 0.00570 0.01059 0.00010 0.00000 0.00000
As 0.00525 0.00589 0.00662 0.00042 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.00330 0.19930 0.25000
As 0.19920 0.57730 0.25000