#------------------------------------------------------------------------------
#$Date: 2008-03-10 08:25:41 +0000 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: svn://www.crystallography.net/cod/cif/9/9007667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007667
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: Pna2_1 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            'Fe As'
_chemical_name_mineral           Westerveldite
_symmetry_space_group_name_H-M   'P n a 21'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.00316 0.19929 0.25000
As 0.19923 0.57736 0.25120
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 0.00435 0.00552 0.01048 0.00008 0.00260 0.00062
As 0.00510 0.00570 0.00656 0.00042 0.00037 0.00021