#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007476.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_9007476
loop_
_publ_author_name
'Zalkin, A.'
'Ruben, H.'
'Templeton, D. H.'
_publ_section_title
;
 The crystal structure and hydrogen bonding of magnesium sulfate hexahydrate
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              235
_journal_page_last               240
_journal_volume                  17
_journal_year                    1964
_chemical_formula_sum            'H12 Mg O10 S'
_chemical_name_mineral           Hexahydrite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.30
_cell_angle_gamma                90
_cell_length_a                   10.110
_cell_length_b                   7.212
_cell_length_c                   24.41
_cell_volume                     1761.172
_exptl_crystal_density_diffrn    1.723
_[local]_cod_chemical_formula_sum_orig 'Mg S O10 H12'
_cod_database_code               9007476
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
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
Mg1 0.02282 0.02266 0.02571 0.00073 -0.00122 -0.00265
Mg2 0.02332 0.01897 0.02305 0.00000 0.00245 0.00000
S 0.02332 0.01897 0.02897 0.00000 -0.00122 -0.00088
O1 0.03245 0.02714 0.03665 0.00841 0.00490 -0.00088
O2 0.04005 0.02819 0.05202 0.00366 -0.02081 -0.00441
O3 0.04107 0.03162 0.03902 0.00000 0.01224 -0.00088
O4 0.03448 0.02240 0.04552 -0.00694 -0.00490 0.00530
O5 0.03397 0.03399 0.04020 0.00621 -0.00612 -0.01059
O6 0.04411 0.04611 0.05616 -0.01864 -0.01836 0.02295
O7 0.02738 0.05692 0.04936 0.00256 0.00367 -0.01853
O8 0.03397 0.02477 0.03724 -0.00073 0.00735 -0.00618
O9 0.03093 0.02978 0.04729 -0.00183 0.00612 0.01059
O10 0.05222 0.02714 0.03163 -0.00292 -0.00979 0.00177
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.00000 0.00000 0.00000 ?
Mg2 0.00000 0.94250 0.25000 ?
S 0.86590 0.44900 0.12410 ?
O1 0.77470 0.59860 0.13610 ?
O2 0.98340 0.44420 0.16650 ?
O3 0.90690 0.48540 0.06920 ?
O4 0.79610 0.26880 0.12110 ?
O5 0.58520 0.71250 0.04830 ?
O6 0.53930 0.31620 0.06400 ?
O7 0.31260 0.54640 0.02310 ?
O8 0.88870 0.14860 0.28200 ?
O9 0.88840 0.74050 0.28110 ?
O10 0.85980 0.94350 0.17990 ?
H1 0.64300 0.69800 0.07600 0.02406
H2 0.53900 0.80600 0.04500 0.06586
H3 0.49500 0.23200 0.06000 0.02406
H4 0.61400 0.34000 0.09300 0.07219
H5 0.30400 0.65000 0.05500 0.07092
H6 0.27100 0.54400 0.01400 0.02406
H7 0.84000 0.09200 0.31200 0.05446
H8 0.93700 0.23500 0.29600 0.01646
H9 0.94000 0.65100 0.29100 0.07472
H10 0.82000 0.73300 0.27500 0.03926
H11 0.84900 0.83100 0.16400 0.03293
H12 0.84700 0.03300 0.16400 0.02533