#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100076
_chemical_name_systematic          'Magnesium sulfate - $-beta'
_chemical_formula_structural       'Mg S O4'
_chemical_formula_sum              'Mg O4 S'
_publ_section_title
;
Structure de la forme hautes temperatures du sulfate anhydre de
magnesium, $-beta-Mg S O~4~
;
loop_
_publ_author_name                  'Coing-Boyat, J'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_volume                    255
_journal_year                      1962
_journal_page_first                1962
_journal_page_last                 1964
_cell_length_a                     4.742
_cell_length_b                     8.575
_cell_length_c                     6.699
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       272.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  S6+    6.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Mg1   Mg2+   4 a 0. 0. 0. 1.  0 d
  S1    S6+    4 c 0.458 0.186 0.25 1.  0 d
  O1    O2-    4 c 0.75 0.13 0.25 1.  0 d
  O2    O2-    4 c 0.458 0.367 0.25 1.  0 d
  O3    O2-    8 d 0.319 0.13 0.061 1.  0 d
_refine_ls_R_factor_all            0.144