#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/23/9012366.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_9012366
loop_
_publ_author_name
'Kellersohn, T.'
'Delaplane, R. G.'
'Olovsson, I.'
_publ_section_title
;
 Disorder of a trigonally planar coordinated water molecule in cobalt sulfate
 heptahydrate, CoSO4*7D2O
;
_journal_name_full               'Zeitschrift fur Naturforschung B'
_journal_page_first              1635
_journal_page_last               1640
_journal_volume                  46
_journal_year                    1991
_chemical_formula_structural     CoSO4*7(D2O)
_chemical_formula_sum            'Co D14 O11 S'
_chemical_name_mineral           'Bieberite (deuterated)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.232
_cell_angle_gamma                90
_cell_length_a                   14.048
_cell_length_b                   6.4941
_cell_length_c                   10.925
_cell_volume                     961.665
_exptl_crystal_density_diffrn    2.039
_[local]_cod_chemical_formula_sum_orig 'Co S O11 D14'
_cod_database_code               9012366
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-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_occupancy
_atom_site_U_iso_or_equiv
Co1 0.00000 0.00000 0.00000 1.00000 0.02110
Co2 0.50000 0.50000 0.00000 1.00000 0.02080
S 0.22675 0.47241 0.17647 1.00000 0.01960
O1 0.20467 0.47122 0.03652 1.00000 0.02890
O2 0.13814 0.54217 0.21371 1.00000 0.03150
O3 0.30951 0.61333 0.22694 1.00000 0.03270
O4 0.25251 0.26351 0.22663 1.00000 0.03090
O5a 0.12290 0.40450 0.44340 0.50000 0.03100
O5b 0.09920 0.36420 0.42310 0.50000 0.04100
O6 0.09718 0.96137 0.18159 1.00000 0.03620
O7 0.02906 0.79182 0.43215 1.00000 0.03370
O8 0.47956 0.44943 0.17767 1.00000 0.03060
O9 0.43148 0.27931 0.44138 1.00000 0.03290
O10 0.35744 0.85773 0.44239 1.00000 0.03390
O11 0.36435 0.00542 0.11696 1.00000 0.03380
D51 0.13800 0.29300 0.45500 1.00000 0.04000
D52 0.11700 0.43200 0.36900 1.00000 0.05300
D61 0.11400 0.85000 0.19900 1.00000 0.05900
D62 0.14500 0.03500 0.20900 1.00000 0.04600
D71 0.07700 0.86600 0.46200 1.00000 0.03100
D72 -0.01000 0.85900 0.38900 1.00000 0.06000
D81 0.42800 0.51400 0.18700 1.00000 0.05000
D82 0.52200 0.47400 0.22500 1.00000 0.05800
D91 0.38000 0.28100 0.37700 1.00000 0.07100
D92 0.42000 0.34000 0.48600 1.00000 0.06500
D101 0.30700 0.92300 0.45500 1.00000 0.06300
D102 0.34100 0.79200 0.37900 1.00000 0.06100
D111 0.32400 0.06700 0.13900 1.00000 0.04300
D112 0.34700 -0.08800 0.09600 1.00000 0.05200