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#$Date: 2016-09-16 14:55:27 +0300 (Fri, 16 Sep 2016) $
#$Revision: 186592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/99/1539948.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_1539948
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 Cl2 H24 N8'
_chemical_name_systematic        'Ca Cl2 (N H3)8'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1143
_cell_length_b                   7.3076
_cell_length_c                   15.0829
_cell_volume                     1335.236
_citation_journal_id_ASTM        ACAPCT
_cod_data_source_file            Westman_ACAPCT_1981_13.cif
_cod_data_source_block           H24Ca1Cl2N8
_cod_original_formula_sum        'H24 Ca1 Cl2 N8'
_cod_database_code               1539948
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
_atom_site_attached_hydrogens
N4 N-3 0.191 0.016 0.638 1 0.0 3
N3 N-3 0.204 0.015 0.25 1 0.0 3
N2 N-3 0.434 0.049 0.362 1 0.0 3
N1 N-3 0.147 0.493 0.457 1 0.0 3
Ca1 Ca+2 0.746 0.25 0.133 1 0.0 0
Cl2 Cl-1 0.047 0.25 0.681 1 0.0 0
Cl1 Cl-1 0.144 0.25 0.034 1 0.0 0
