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#$Date: 2017-09-11 09:26:27 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014164.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_9014164
loop_
_publ_author_name
'Anderson, J. L.'
'Peterson, R. C.'
'Swainson, I.'
_publ_section_title
;
 The atomic structure of deuterated boyleite ZnSO4*4D2O,
 ilesite MnSO4*4D2O, and bianchite ZnSO4*6D2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1905
_journal_page_last               1914
_journal_paper_doi               10.2138/am.2012.4121
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H8 Mn O8 S'
_chemical_name_mineral           Ilesite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.826
_cell_angle_gamma                90
_cell_length_a                   5.9753
_cell_length_b                   13.8186
_cell_length_c                   8.0461
_cell_volume                     664.300
_database_code_amcsd             0019608
_exptl_crystal_density_diffrn    2.230
_cell_formula_units_Z            4
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
        Water oxygen atoms renamed so that they are treated as oxygens
                                          miguel
;
_cod_original_formula_sum        'Mn S O8 H8'
_cod_database_code               9014164
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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_U_iso_or_equiv
Mn 0.06600 0.10600 0.21000 0.01400
S 0.19500 0.10600 0.82300 0.00200
O1 0.00800 0.05120 0.75300 0.02500
O2 0.25400 0.07460 0.99200 0.02800
O3 0.39200 0.09670 0.71500 0.02500
O4 0.14400 0.21210 0.82000 0.02600
O11 0.37500 0.07390 0.35700 0.03300
O12 0.76000 0.13970 0.08800 0.02700
O13 0.88400 0.12810 0.44400 0.02700
O14 0.18000 0.25210 0.22100 0.01800
H1a 0.37600 0.08600 0.47500 0.06100
H1b 0.46600 0.01890 0.33400 0.03000
H2a 0.66500 0.19060 0.14700 0.06100
H2b 0.65500 0.09600 0.04400 0.07000
H3a 0.80100 0.18700 0.46100 0.03800
H3b 0.91200 0.10100 0.55000 0.04300
H4a 0.31700 0.26700 0.28600 0.03800
H4b 0.58900 0.19100 0.71900 0.03800