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#$Date: 2015-07-13 05:36:38 +0200 (Mon, 13 Jul 2015) $
#$Revision: 149778 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/52/79/1527956.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_1527956
loop_
_publ_author_name
'Propach, V.'
_publ_section_title
;
 Kristallstruktur von Ca0.5 Cu1.5 Ti2 O6 , Cu1.5 Ta Ti O6 und Cu Ta2 O6 .
 Das spektroskopische Verhalten von Cu(2+)-Ionen in kubooktaedrischer
 Umgebung
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              161
_journal_page_last               171
_journal_volume                  435
_journal_year                    1977
_chemical_formula_sum            'Ca0.5 Cu1.5 O6 Ti2'
_chemical_name_systematic        'Ca0.5 Cu1.5 Ti2 O6'
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.37
_cell_length_b                   7.37
_cell_length_c                   7.37
_cell_volume                     400.316
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Propach_ZAACAB_1977_800.cif
_cod_data_source_block           Ca0.5Cu1.5O6Ti2
_cod_original_cell_volume        400.3155
_cod_database_code               1527956
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
z,x,y
-z,-x,y
z,-x,-y
-z,x,-y
y,z,x
y,-z,-x
-y,z,-x
-y,-z,x
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
-z,-x,-y
z,x,-y
-z,x,y
z,-x,y
-y,-z,-x
-y,z,x
y,-z,x
y,z,-x
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
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
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
-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
-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
-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
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
O1 O-2 0 0.304 0.1793 1 0.0
Cu1 Cu+2 0 0.5 0.5 1 0.0
Ca1 Ca+2 0 0 0 1 0.0
Ti1 Ti+4 0.25 0.25 0.25 1 0.0
