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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010115.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_1010115
_chemical_name_systematic          'Magnesium chlorate(VII) hexahydrate'
_chemical_formula_structural       'Mg (Cl O4)2 (H2 O)6'
_chemical_formula_sum              'H12 Cl2 Mg O14'
_publ_section_title
;
Crystal Structures of Hydrated Compounds. II. Structure Type Mg (Cl
O~4~)~2~ (H~2~ O)~6~
;
_publ_author_name                  'West, C D'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    91
_journal_year                      1935
_journal_page_first                480
_journal_page_last                 493
_cell_length_a                     7.76
_cell_length_b                     13.46
_cell_length_c                     5.26
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       549.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m n 21 S'
_symmetry_Int_Tables_number        31
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,z'
  '-x,-y,1/2+z'
  '1/2+x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  Cl7+   7.000
  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 0.25 0.25 0.75 1.  0 d
  Cl1   Cl7+   2 a 0.25 -0.083 0.5 1.  0 d
  Cl2   Cl7+   2 a 0.25 0.583 0. 1.  0 d
  O1    O2-    2 a 0.25 -0.083 0.778 1.  0 d
  O2    O2-    2 a 0.25 0.583 0.278 1.  0 d
  O3    O2-    2 a 0.25 -0.189 0.408 1.  0 d
  O4    O2-    2 a 0.25 0.689 -0.092 1.  0 d
  O5    O2-    4 b 0.092 -0.031 0.408 1.  0 d
  O6    O2-    4 b 0.092 0.531 -0.092 1.  0 d
  O7    O2-    2 a 0.25 0.125 0. 1.  2 d
  O8    O2-    2 a 0.25 0.375 0.5 1.  2 d
  O9    O2-    4 b 0.063 0.188 0.5 1.  2 d
  O10   O2-    4 b 0.063 0.313 0. 1.  2 d
  H1    H1+    4 b -1. -1. -1. 6.  0 dum