#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006646.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_9006646
_chemical_name 'Gypsum'
loop_
_publ_author_name
'Knight K S'
'Stretton I C'
'Schofield P F'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 26
_journal_year 1999
_journal_page_first 477
_journal_page_last 483
_publ_section_title
;
 Temperature evolution between 50 K and 320 K of the
 thermal expansion tensor of gypsum derived from neutron powder
 diffraction data
 Sample: T = 320 K
;
_chemical_formula_sum 'Ca S O6 D4'
_cell_length_a 5.6769
_cell_length_b 15.2074
_cell_length_c 6.5277
_cell_angle_alpha 90
_cell_angle_beta 118.494
_cell_angle_gamma 90
_cell_volume 495.279
_symmetry_space_group_name_H-M 'I 1 2/a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,-y,z'
  '+x,1/2-y,1/2+z'
  '1/2-x,-y,1/2-z'
  '-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.50000   0.07860   0.25000
S   0.00000   0.07870   0.75000
O1  -0.03840   0.13260   0.55120
O2   0.24290   0.02150   0.83470
Ow   0.37840   0.18250   0.45540
D1   0.25040   0.16150   0.50090
D2   0.40220   0.24350   0.49000