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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/99/1539950.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_1539950
loop_
_publ_author_name
'Westman, S.'
'Werner, P.E.'
'Schuler, T.'
'Raldow, W.'
_publ_section_title
;
 X-Ray Investigations of Ammines of Alkaline Earth Metal Halides. I. The
 Structures of Ca Cl2 (N H3)8, Ca Cl2 (N H3)2 and the Decomposition
 Product Ca Cl O H
;
_journal_name_full
'Acta Chemica Scandinavica, Series A: (28,1974-)'
_journal_page_first              467
_journal_page_last               472
_journal_volume                  35
_journal_year                    1981
_chemical_formula_sum            'Ca Cl H O'
_chemical_name_systematic        'Ca Cl O H'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.8641
_cell_length_b                   3.8641
_cell_length_c                   9.9044
_cell_volume                     128.072
_citation_journal_id_ASTM        ACAPCT
_cod_data_source_file            Westman_ACAPCT_1981_15.cif
_cod_data_source_block           H1Ca1Cl1O1
_cod_original_cell_volume        128.0724
_cod_original_formula_sum        'H1 Ca1 Cl1 O1'
_cod_database_code               1539950
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z+1/2
-x+y,y,z
-x,-x+y,z+1/2
-y,-x,z
x-y,-y,z+1/2
x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 Ca+2 0.3333 0.6667 0.68 1 0.0
O1 O-2 0 0 0.237 1 0.0
Cl1 Cl-1 0.3333 0.6667 0 1 0.0
