#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001770.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
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
_publ_section_title
;
Le dichlorure et le dibromure de calcium hexahydrates
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2938
_journal_page_last               2940
_journal_paper_doi               10.1107/S0567740877009881
_journal_volume                  33
_journal_year                    1977
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ca Cl2 (H2 O)6'
_chemical_formula_sum            'Ca Cl2 H12 O6'
_chemical_name_mineral           Antarcticite
_chemical_name_systematic        'Calcium chloride hexahydrate'
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.876(2)
_cell_length_b                   7.876(2)
_cell_length_c                   3.954(1)
_cell_volume                     212.4
_exptl_crystal_density_meas      1.71
_refine_ls_R_factor_all          0.068
_cod_original_formula_sum        'H12 Ca Cl2 O6'
_cod_database_code               1001770
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
