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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/7/22/12/7221241.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_7221241
loop_
_publ_author_name
'Range, K.J.'
'Ketterl, F.'
_publ_section_title
;
 Darstellung und Kristallstruktur von alpha- und beta- Cu3 Ti O4
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (2,1947-32,1977)
;
_journal_page_first              1356
_journal_page_last               1357
_journal_volume                  32
_journal_year                    1977
_chemical_formula_sum            'Cu3 O4 Ti'
_chemical_name_systematic        'Cu3 Ti O4'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.04
_cell_length_b                   3.04
_cell_length_c                   11.459
_cell_volume                     91.712
_citation_journal_id_ASTM        ZENBAX
_cod_data_source_file            Range_ZENBAX_1977_192.cif
_cod_data_source_block           Cu3O4Ti1
_cod_original_cell_volume        91.71165
_cod_original_formula_sum        'Cu3 O4 Ti1'
_cod_database_code               7221241
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
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
Cu2 Cu+2 0 0 0 0.5 0.0
O1 O-2 0.3333 0.6667 0.0898 1 0.0
Ti1 Ti+4 0 0 0 0.5 0.0
Cu1 Cu+1 0.3333 0.6667 0.25 1 0.0