#------------------------------------------------------------------------------
#$Date: 2023-11-12 11:37:04 +0100 (Sun 12 de Nov de 2023) $
#$Revision: 287555 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/36/9013618.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_9013618
loop_
_publ_author_name
'Ma, H.'
'Bish, D. L.'
'Wang, H. W.'
'Chipera, S. J.'
_publ_section_title
;
 Determination of the crystal structure of sanderite, MgSO4*2H2O,
 by X-ray powder diffraction and the charge flipping method
 Locality: synthetic
 Note: x-coordinate of O4 changed by the author
;
_journal_name_full               'American Mineralogist'
_journal_page_first              622
_journal_page_last               625
_journal_paper_doi               10.2138/am.2009.3110
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'H4 Mg O6 S'
_chemical_name_mineral           Sanderite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.8932
_cell_length_b                   8.4881
_cell_length_c                   12.4401
_cell_volume                     939.058
_exptl_crystal_density_diffrn    2.212
_cell_formula_units_Z            8
_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        'Mg S O6 H4'
_cod_database_code               9013618
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.78700 0.46480 0.25520 0.01013
Mg2 0.29760 0.54040 0.49610 0.01013
S1 0.14350 0.57370 0.25080 0.00507
S2 0.66410 0.58160 0.48980 0.00507
O1 0.14920 0.73820 0.21260 0.01520
O2 0.26560 0.54990 0.33220 0.01520
O3 0.16760 0.46140 0.15970 0.01520
O4 -0.00120 0.54150 0.30760 0.01520
O5 0.73450 0.45980 0.41710 0.01520
O6 0.75780 0.72310 0.48040 0.01520
O7 0.65960 0.51350 0.59780 0.01520
O8 0.50890 0.61710 0.45610 0.01520
O11 0.56280 0.40060 0.21880 0.01520
O12 0.71500 0.69890 0.23770 0.01520
O13 0.35690 0.30270 0.47530 0.01520
O14 0.06910 0.47790 0.51150 0.01520
_database_code_amcsd 0004915
