#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$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
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica'
_journal_page_first              235
_journal_page_last               240
_journal_paper_doi               10.1107/S0365110X64000603
_journal_volume                  17
_journal_year                    1964
_chemical_compound_source        Synthetic
_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_formula_units_Z            8
_cell_length_a                   10.110
_cell_length_b                   7.212
_cell_length_c                   24.41
_cell_volume                     1761.172
_database_code_amcsd             0009280
_exptl_crystal_density_diffrn    1.723
_cod_depositor_comments
;
  Z value inserted to be consistent with given formula
                               Miguel.
;
_cod_original_formula_sum        'Mg S O10 H12'
_cod_database_code               9007476
loop_
_space_group_symop_operation_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_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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009280
