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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003569.cif $
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#
# 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_9003569
loop_
_publ_author_name
'Crichton, W. A.'
'Parise, J. B.'
'Antao, S. M.'
'Grzechnik, A.'
_publ_section_title
;
 Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4
 at high pressure and temperature
 Sample: P = 21 GPa, T = 1450 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              22
_journal_page_last               27
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           CaSO4
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.3365
_cell_length_b                   7.5347
_cell_length_c                   4.9532
_cell_volume                     236.484
_diffrn_ambient_pressure         2.1e+07
_diffrn_ambient_temperature      1450
_exptl_crystal_density_diffrn    3.824
_[local]_cod_chemical_formula_sum_orig 'Ca S O4'
_cod_database_code               9003569
_amcsd_database_code             AMCSD#0003661
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.16960 0.18120 0.25000 0.02980
S 0.81660 0.56060 0.25000 0.04520
O1 0.56750 0.88980 0.25000 0.03340
O2 0.53410 0.21410 0.25000 0.03340
O3 0.31930 0.42870 0.98230 0.03340