#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004096.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_9004096
loop_
_publ_author_name
'Hawthorne F C'
'Ferguson R B'
_publ_section_title
;
 Anhydrous sulphates. II. Refinement of the crystal structure of anhydrite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              289
_journal_page_last               292
_journal_volume                  13
_journal_year                    1975
_chemical_formula_sum            'Ca S O4'
_chemical_name_mineral           Anhydrite
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.993
_cell_length_b                   6.995
_cell_length_c                   6.245
_cell_volume                     305.481
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,-z
1/2+x,1/2+y,1/2-z
1/2-x,-y,z
1/2-x,1/2-y,1/2+z
x,-y,z
x,1/2-y,1/2+z
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.75000 0.00000 0.34760
S 0.25000 0.00000 0.15556
O1 0.25000 0.16990 0.01620
O2 0.08190 0.00000 0.29750
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
Ca 0.00850 0.00935 0.00699 0.00000 0.00000 0.00000
S 0.00837 0.00669 0.00585 0.00000 0.00000 0.00000
O1 0.01947 0.00835 0.00960 0.00000 0.00000 0.00000
O2 0.00870 0.01683 0.01014 0.00000 0.00268 0.00000