#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529018.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_1529018
loop_
_publ_author_name
'Yamamura, Y.'
'Wakeshima, M.'
'Hinatsu, Y.'
_publ_section_title
;
 Structural phase transition and magnetic properties of double perovskites
 Ba2 Ca M O6 (M = W, Re, Os)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              605
_journal_page_last               612
_journal_volume                  179
_journal_year                    2006
_chemical_formula_sum            'Ba2 Ca O6 Re'
_chemical_name_systematic        'Ba2 Ca Re O6'
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8961
_cell_length_b                   5.8961
_cell_length_c                   8.375
_cell_volume                     291.148
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Yamamura_JSSCBI_2006_847.cif
_cod_data_source_block           Ba2Ca1O6Re1
_cod_original_cell_volume        291.1485
_cod_original_formula_sum        'Ba2 Ca1 O6 Re1'
_cod_database_code               1529018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+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
Re1 Re+6 0 0 0 1 0.0
Ba1 Ba+2 0 0.5 0.25 1 0.0
O2 O-2 0.212 0.257 0 1 0.0
O1 O-2 0 0 0.231 1 0.0
Ca1 Ca+2 0 0 0.5 1 0.0
