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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/85/1528534.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_1528534
loop_
_publ_author_name
'Gravereau, P.'
'El Jazouli, A.'
'Benmokhtar, S.'
'Chaminade, J.P.'
'Denux, D.'
'Lebraud, E.'
_publ_section_title
;
 Jahn-Teller phase transition in Cu0.50 Ti O (P O4): Powder structural
 characterization of the beta-variety and thermal study
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              258
_journal_page_last               266
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'Cu0.5 O5 P Ti'
_chemical_name_systematic        'Cu0.5 Ti O (P O4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.179
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5532
_cell_length_b                   7.093
_cell_length_c                   7.4828
_cell_volume                     339.309
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Gravereau_SSSCFJ_2007_1323.cif
_cod_data_source_block           Cu0.5O5P1Ti1
_cod_original_cell_volume        339.3085
_cod_original_formula_sum        'Cu0.5 O5 P1 Ti1'
_cod_database_code               1528534
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
Cu1 Cu+2 0 0 0 1 0.0
P1 P+5 0.24895 0.13127 0.74782 1 0.0
O2 O-2 0.7567 0.0017 0.0932 1 0.0
O3 O-2 0.4412 0.2581 0.8558 1 0.0
O4 O-2 0.244 0.019 0.571 1 0.0
O5 O-2 0.0542 0.2392 0.1546 1 0.0
O1 O-2 0.7696 0.1511 0.7722 1 0.0
Ti1 Ti+4 0.73518 0.21946 0.53512 1 0.0
