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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011249.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_1011249
loop_
_publ_author_name
'Andress, K R'
'Gundermann, J'
_publ_section_title
;
Die Struktur von Magnesiumchlorid- und Magnesiumbromidhexahydrat.
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              345
_journal_page_last               369
_journal_volume                  87
_journal_year                    1934
_chemical_formula_structural     'Mg Cl2 (H2 O)6'
_chemical_formula_sum            'Cl2 H12 Mg O6'
_chemical_name_mineral           Bischofite
_chemical_name_systematic        'Magnesium chloride hexahydrate'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.00(33)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.90(3)
_cell_length_b                   7.15(3)
_cell_length_c                   6.10(3)
_cell_volume                     430.7
_exptl_crystal_density_meas      1.56
_[local]_cod_chemical_formula_sum_orig 'H12 Cl2 Mg O6'
_cod_database_code               1011249
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_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
Cl1 Cl1- 4 i 0.318(2) 0. 0.615(3) 1. 0 d
O1 O2- 4 i 0.200(5) 0. 0.110(3) 1. 2 d
O2 O2- 8 j 0.960(3) 0.200(5) 0.225(3) 1. 2 d
H1 H1+ 4 i -1. -1. -1. 6. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000