#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010257.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_1010257
_chemical_name_systematic          'Magnesium bromide hexahydrate'
_chemical_formula_structural       'Mg Br2 (H2 O)6'
_chemical_formula_sum            'Br2 H12 Mg O6'
_[local]_cod_chemical_formula_sum_orig 'H12 Br2 Mg O6'
_publ_section_title
;
Die Struktur von Magnesiumchlorid- und Magnesiumbromidhexahydrat.
;
loop_
_publ_author_name
  'Andress, K R'
  'Gundermann, J'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    87
_journal_year                      1934
_journal_page_first                345
_journal_page_last                 369
_cell_length_a                     10.25(3)
_cell_length_b                     7.40(3)
_cell_length_c                     6.30(3)
_cell_angle_alpha                  90
_cell_angle_beta                   93.50(33)
_cell_angle_gamma                  90
_cell_volume                       477.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  Br1-  -1.000
  O2-   -2.000
  H1+    1.000
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+   2 a 0. 0. 0. 1.  0 d
  Br1   Br1-   4 i 0.320(3) 0. 0.615(5) 1.  0 d
  O1    O2-    4 i 0.200(5) 0. 0.115(3) 1.  2 d
  O2    O2-    8 j 0.96(3) 0.205(5) 0.230(3) 1.  2 d
  H1    H1+    4 i -1. -1. -1. 6.  0 dum