#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/12/4031227.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_4031227
loop_
_publ_author_name
'Brackett, E.B.'
'Brackett, T.E.'
'Sass, R.L.'
_publ_section_title
;
 The crystal structure of calcium bromide
;
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              1295
_journal_page_last               1296
_journal_volume                  25
_journal_year                    1963
_chemical_formula_sum            'Br2 Ca'
_chemical_name_systematic        'Ca Br2'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.584
_cell_length_b                   6.871
_cell_length_c                   4.342
_cell_volume                     196.426
_citation_journal_id_ASTM        JINCAO
_cod_data_source_file            Brackett_JINCAO_1963_1005.cif
_cod_data_source_block           Br2Ca1
_cod_original_cell_volume        196.4263
_cod_original_formula_sum        'Br2 Ca1'
_cod_database_code               4031227
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
x-1/2,-y-1/2,z-1/2
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
Br1 Br-1 0.275 0.325 0 1 0.0
Ca1 Ca+2 0 0 0 1 0.0
