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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013673.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_9013673
loop_
_publ_author_name
'Ma, H.'
'Bish, D. L.'
'Wang, H. W.'
'Chipera, S. J.'
_publ_section_title
;Structure determination of the 2.5 hydrate MgSO4 phase by simulated annealing
 Locality: synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1071
_journal_page_last               1074
_journal_paper_doi               10.2138/am.2009.3221
_journal_volume                  94
_journal_year                    2009
_chemical_formula_structural     MgSO4*2.5H2O
_chemical_formula_sum            'H10 Mg2 O13 S2'
_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                 94.568
_cell_angle_gamma                90
_cell_length_a                   18.8636
_cell_length_b                   12.3391
_cell_length_c                   8.9957
_cell_volume                     2087.187
_exptl_crystal_density_diffrn    2.106
_cod_original_formula_sum        'Mg2 S2 O13 H10'
_cod_database_code               9013673
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.36630 0.61930 0.48110 0.01013
Mg2 0.39770 0.11990 0.40530 0.01013
S1 0.33610 0.37430 0.34260 0.00507
S2 0.57330 0.13070 0.45270 0.00507
O1 0.35900 0.45650 0.45050 0.01520
O2 0.33320 0.41390 0.18790 0.01520
O3 0.26540 0.33070 0.36910 0.01520
O4 0.38390 0.28010 0.35200 0.01520
O5 0.62580 0.21570 0.50590 0.01520
O6 0.50120 0.17620 0.44580 0.01520
O7 0.58140 0.04290 0.56190 0.01520
O8 0.58970 0.07890 0.31440 0.01520
Wat1 0.47360 0.60270 0.55730 0.01900
Wat2 0.39190 0.63470 0.25930 0.01900
Wat3 0.25920 0.64380 0.42330 0.01900
Wat4 0.28820 0.07980 0.37480 0.01900
Wat5 0.38430 0.14970 0.63020 0.01900