#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001770.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_1001770
_chemical_name_systematic          'Calcium chloride hexahydrate'
_chemical_name_mineral             'Antarcticite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Ca Cl2 (H2 O)6'
_chemical_formula_sum              'H12 Ca Cl2 O6'
_publ_section_title
;
Le dichlorure et le dibromure de calcium hexahydrates
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                2938
_journal_page_last                 2940
_cell_length_a                     7.876(2)
_cell_length_b                     7.876(2)
_cell_length_c                     3.954(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       212.4
_cell_formula_units_Z              1
_exptl_crystal_density_meas        1.71
_symmetry_space_group_name_H-M     'P 3 2 1'
_symmetry_Int_Tables_number        150
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Cl1-  -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
  Ca1   Ca2+   1 a 0. 0. 0. 1.  0 d
  Cl1   Cl1-   2 d 0.6667 0.3333 0.4251(1) 1.  0 d
  O1    O2-    3 f -0.2125(2) 0. 0.5 1.  0 d
  O2    O2-    3 e 0.3112(2) 0. 0. 1.  0 d
  H1    H1+    6 g -0.2257 0.1173 0.5078 1.  0 d
  H2    H1+    6 g 0.4368 0.1076 0.0807 1.  0 d
_refine_ls_R_factor_all            0.068