#------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007663.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_9007663
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            'As Co'
_chemical_name_mineral           Modderite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_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                   5.2857
_cell_length_b                   5.8675
_cell_length_c                   3.4883
_cell_volume                     108.186
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    8.218
_[local]_cod_chemical_formula_sum_orig 'Co As'
_cod_database_code               9007663
_amcsd_database_code             AMCSD#0009597
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_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
Co 0.00410 0.00890 0.00425 0.00016 -0.00374 0.00000
As 0.00481 0.00785 0.00197 0.00047 0.00037 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co 0.00200 0.20030 0.25000
As 0.19960 0.58670 0.25060