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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/35/9003568.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_9003568
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 = 11.8 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              22
_journal_page_last               27
_journal_volume                  90
_journal_year                    2005
_chemical_formula_structural     CaSO4
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           CaSO4
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.220
_cell_angle_gamma                90
_cell_length_a                   6.3769
_cell_length_b                   6.6439
_cell_length_c                   6.1667
_cell_volume                     255.348
_diffrn_ambient_pressure         1.18e+07
_exptl_crystal_density_diffrn    3.541
_[local]_cod_chemical_formula_sum_orig 'Ca S O4'
_cod_database_code               9003568
_amcsd_database_code             AMCSD#0003660
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-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 0.26850 0.15920 0.09810 0.01000
S 0.30360 0.16640 0.62780 0.01000
O1 0.24880 0.00030 0.44010 0.02500
O2 0.35730 0.34800 0.49150 0.02500
O3 0.47450 0.11970 0.79320 0.02500
O4 0.11920 0.22020 0.71100 0.02500