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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/59/1525978.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_1525978
loop_
_publ_author_name
'Eremin, N.N.'
'Leonyuk, L.I.'
'Urusov, V.S.'
_publ_section_title
;
 Interatomic potentials for structure simulation of alkaline-earth
 cuprates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              162
_journal_page_last               168
_journal_paper_doi               10.1006/jssc.2001.9087
_journal_volume                  158
_journal_year                    2001
_chemical_formula_sum            'Ca2 Cu O3'
_chemical_name_systematic        'Ca2 (Cu O3)'
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.23
_cell_length_b                   3.763
_cell_length_c                   3.252
_cell_volume                     149.662
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Eremin_JSSCBI_2001_1532.cif
_cod_data_source_block           Ca2Cu1O3
_cod_original_cell_volume        149.6619
_cod_original_formula_sum        'Ca2 Cu1 O3'
_cod_database_code               1525978
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-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+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-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
Ca1 Ca+2 0.161 0.5 0 1 0.0
O2 O-2 0 0 0 1 0.0
Cu1 Cu+2 0.5 0 0.5 1 0.0
O1 O-2 0.339 0.5 0 1 0.0