#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009910.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009910
loop_
_publ_author_name
'Lindqvist, O.'
_publ_section_title
;
 The crystal structure of CuTeO3
 Locality: synthetic
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1423
_journal_page_last               1430
_journal_volume                  26
_journal_year                    1972
_chemical_formula_sum            'Cu O3 Te'
_chemical_name_mineral           Balyakinite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.604
_cell_length_b                   5.837
_cell_length_c                   12.705
_cell_volume                     563.906
_exptl_crystal_density_diffrn    5.634
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_12847'
_[local]_cod_chemical_formula_sum_orig 'Te Cu O3'
_cod_database_code               9009910
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Te1 0.25000 0.17020 0.11410
Te2 0.75000 0.10400 0.16300
Cu 0.54540 0.16070 0.41050
O1 0.43000 0.33800 0.04600
O2 0.44700 0.41100 0.32500
O3 0.75000 0.11000 0.31700
O4 0.75000 0.42800 0.48100
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Te1 0.00700 0.01500 0.01300 0.00000 0.00000 0.00000
Te2 0.00600 0.01500 0.01100 0.00000 0.00000 0.00000
Cu 0.01800 0.02000 0.01100 0.00800 0.00800 0.00400
O1 0.01400 0.01800 0.03400 -0.00700 0.00300 0.00800
O2 0.03700 0.04100 0.02300 0.05100 0.02700 0.04900
O3 0.00700 0.02100 0.00700 0.00000 0.00000 -0.01900
O4 0.02200 0.01700 0.00200 0.00000 0.00000 -0.03900