#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007552.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_9007552
loop_
_publ_author_name
'Baur, W. H.'
'Rolin, J. L.'
_publ_section_title
;Salt hydrates. IX. The comparison of the crystal structure of magnesium
 sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate
 pentahydrate Locality: synthetic
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1448
_journal_page_last               1455
_journal_paper_doi               10.1107/S0567740872004443
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H10 Mg O9 S'
_chemical_name_mineral           Pentahydrite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.12
_cell_angle_beta                 109.82
_cell_angle_gamma                105.08
_cell_formula_units_Z            2
_cell_length_a                   6.314
_cell_length_b                   10.505
_cell_length_c                   6.030
_cell_volume                     362.347
_database_code_amcsd             0009436
_exptl_crystal_density_diffrn    1.929
_cod_depositor_comments
;
  Z value inserted to be consistent with given formula
                               Miguel.
;
_cod_original_formula_sum        'Mg S O9 H10'
_cod_database_code               9007552
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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 0.50000 0.50000 0.00000 ?
S 0.03710 0.28970 0.66240 ?
O1 0.94640 0.15090 0.73090 ?
O2 0.26800 0.33440 0.83310 ?
O3 0.88080 0.37110 0.66100 ?
O4 0.05900 0.29860 0.42560 ?
O5 0.82790 0.07680 0.16390 ?
O6 0.30860 0.11390 0.18480 ?
O7 0.47450 0.40420 0.31530 ?
O8 0.75670 0.40770 0.03180 ?
O9 0.45890 0.13240 0.66990 ?
H54 0.90800 0.14600 0.26000 0.03166
H59 0.72400 0.02300 0.23000 0.03166
H62 0.33100 0.19200 0.11700 0.02406
H69 0.33600 0.14800 0.32100 0.02406
H73 0.56200 0.40200 0.41100 0.02280
H74 0.35000 0.39200 0.34900 0.02280
H83 0.78600 0.38500 0.91900 0.02660
H84 0.84200 0.37400 0.17900 0.02660
H91 0.58500 0.11500 0.73300 0.02786
H92 0.43300 0.20100 0.70600 0.02786
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009436
