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#$Date: 2015-10-06 17:33:22 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160571 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/59/1525983.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_1525983
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_volume                  158
_journal_year                    2001
_chemical_formula_sum            'Ca0.73 Cu2 O4 Sr1.19'
_chemical_name_systematic        '(Sr1.19 Ca0.73) Cu2 O4'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.545
_cell_length_b                   16.066
_cell_length_c                   3.881
_cell_volume                     221.038
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Eremin_JSSCBI_2001_1535.cif
_cod_data_source_block           Ca0.73Cu2O4Sr1.19
_cod_original_cell_volume        221.0384
_cod_database_code               1525983
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
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 0.318 0.25 0.365 0.0
Cu1 Cu+2 0 0.063 0.25 1 0.0
O1 O-2 0 0.942 0.25 1 0.0
Sr1 Sr+2 0 0.318 0.25 0.595 0.0
O2 O-2 0 0.183 0.25 1 0.0
_journal_paper_doi 10.1006/jssc.2001.9087
