#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016633.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_9016633
loop_
_publ_author_name
'Keefer, K. D.'
'Hochella, Jr, M. F.'
'de Jong, B. H. W. S.'
_publ_section_title
;
 The structure of the magnesium hydroxide sulfate hydrate MgSO4.1/3Mg(OH)2.1/3H2O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1003
_journal_page_last               1006
_journal_paper_doi               10.1107/S0567740881004949
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H1.333 Mg1.333 O5 S'
_chemical_name_mineral           Caminite
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.242
_cell_length_b                   5.242
_cell_length_c                   12.995
_cell_volume                     357.084
_database_code_amcsd             0018250
_exptl_crystal_density_diffrn    2.712
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
                                          miguel
;
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Mg1.333 S O5 H1.333'
_cod_database_code               9016633
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,1/4+z
3/4-y,1/4-x,3/4+z
1/4+y,3/4+x,1/4-z
3/4+y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,1/2+z
+x,1/2-y,+z
1/2-x,y,1/2-z
-x,1/2+y,-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,3/4+z
3/4+y,3/4+x,1/4+z
1/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg 0.00000 0.00000 0.50000 0.66667
S 0.00000 0.75000 0.12500 1.00000
O1 0.00000 0.51950 0.18950 1.00000
O2 0.00000 0.25000 0.37500 1.00000
H 0.00000 0.42000 0.41000 0.33333
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018250
