#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001774.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_1001774
_chemical_name_systematic          'Calcium dimagnesium chloride dodecahydrate'
_chemical_name_mineral             'Tachyhydrite'
_chemical_compound_source          'synthetic from solution at 348 K'
_chemical_formula_structural       'Ca Mg2 Cl6 (H2 O)12'
_chemical_formula_sum            'Ca Cl6 H24 Mg2 O12'
_[local]_cod_chemical_formula_sum_orig 'H24 Ca Cl6 Mg2 O12'
_publ_section_title                'Structure de la tachydrite'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_[local]_cod_cif_authors_sg_H-M  'R -3 R'
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Monier, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    36
_journal_year                      1980
_journal_page_first                2734
_journal_page_last                 2735
_cell_length_a                     8.215(2)
_cell_length_b                     8.215(2)
_cell_length_c                     8.215(2)
_cell_angle_alpha                  76.04(2)
_cell_angle_beta                   76.04(2)
_cell_angle_gamma                  76.04(2)
_cell_volume                       512.2
_cell_formula_units_Z              1
_exptl_crystal_density_meas        1.63
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Cl1-  -1.000
  Mg2+   2.000
  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
  Ca1   Ca2+   1 a 0. 0. 0. 1.  0 d
  Cl1   Cl1-   6 f 0.27068(4) 0.16138(4) -0.15443(4) 1.  0 d
  Mg1   Mg2+   2 c 0.32405(4) 0.32405(4) 0.32405(4) 1.  0 d
  O1    O2-    6 f -0.48186(15) 0.20142(18) 0.45471(16) 1.  2 d
  O2    O2-    6 f 0.44369(4) 0.18449(15) 0.13688(15) 1.  2 d
  H1    H1+    6 f 0.504(6) 0.155(6) 0.541(6) 1.  0 d
  H2    H1+    6 f -0.386(6) 0.193(6) 0.401(6) 1.  0 d
  H3    H1+    6 f 0.388(3) 0.172(3) 0.0061(3) 1.  0 d
  H4    H1+    6 f 0.525(5) 0.104(5) 0.137(5) 1.  0 d
_refine_ls_R_factor_all            0.021