#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013439.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_9013439
loop_
_publ_author_name
'Freyer, D.'
'Reck, G.'
'Bremer, M.'
'Voigt, W.'
_publ_section_title
;
 Thermal behaviour and crystal structure of sodium-containing hemihydrates
 of calcium sulfate
 Note: subcell
 Locality: synthetic
;
_journal_name_full               'Monatshefte fur Chemie'
_journal_page_first              1179
_journal_page_last               1193
_journal_volume                  130
_journal_year                    1999
_chemical_formula_sum            'Ca2.572 H4 Na0.856 O13.42 S3'
_chemical_name_mineral           Omongwaite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.089
_cell_angle_gamma                90
_cell_length_a                   12.0890
_cell_length_b                   6.903
_cell_length_c                   6.3537
_cell_volume                     530.218
_exptl_crystal_density_diffrn    2.742
_[local]_cod_chemical_formula_sum_orig 'Ca2.572 Na.856 S3 O13.42 H4'
_cod_database_code               9013439
_amcsd_database_code             AMCSD#0012606
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca(1) 0.26850 0.18840 0.66710 1.00000 0.03300
Ca(2) 0.00000 -0.00660 0.00000 0.57200 0.02100
Na(2) 0.00000 -0.00660 0.00000 0.42800 0.02100
S(1) 0.00000 0.00400 0.50000 1.00000 0.01900
S(2) 0.27260 0.18420 0.16900 1.00000 0.01700
O(1) 0.07100 0.12440 0.63540 1.00000 0.03700
O(2) 0.17820 0.14640 0.02030 1.00000 0.04300
O(3) 0.36910 0.23020 0.04220 1.00000 0.04100
O(4) 0.24530 0.34170 0.30200 1.00000 0.04200
O(5) 0.29880 0.01430 0.29340 1.00000 0.03400
O(6) 0.06550 -0.12350 0.35840 1.00000 0.03400
Wat 0.04300 0.50300 0.31200 0.71000 0.11900
Na(3) 0.00000 0.38800 0.00000 0.42800 0.10000