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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011140.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_9011140
loop_
_publ_author_name
'Hanke, K.'
'Kupcik, V.'
'Lindqvist, O.'
_publ_section_title
;
 The crystal structure of CuTe2O5
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              963
_journal_page_last               970
_journal_paper_doi               10.1107/S0567740873003699
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu O5 Te2'
_chemical_name_mineral           Rajite
_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                 109.08
_cell_angle_gamma                90
_cell_length_a                   6.871
_cell_length_b                   9.322
_cell_length_c                   7.602
_cell_formula_units_Z            4
_cell_volume                     460.169
_database_code_amcsd             0009478
_exptl_crystal_density_diffrn    5.756
_cod_original_formula_sum        'Cu Te2 O5'
_cod_database_code               9011140
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
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
Cu 0.01060 0.00630 0.00880 -0.00160 0.00520 -0.00090
Te1 0.00799 0.00737 0.00833 -0.00093 0.00415 -0.00073
Te2 0.00892 0.00670 0.00663 0.00025 0.00256 -0.00005
O1 0.00990 0.01060 0.01060 0.00100 0.00250 -0.00330
O2 0.00850 0.01550 0.01110 -0.00250 0.00530 -0.00260
O3 0.01130 0.01080 0.01110 -0.00440 0.00600 -0.00340
O4 0.01460 0.01270 0.01160 -0.00300 0.00680 0.00370
O5 0.01910 0.00620 0.01120 0.00140 0.00570 -0.00170
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.34117 0.48715 0.29408
Te1 0.13182 0.19969 0.08684
Te2 0.65120 0.32349 0.05685
O1 0.50150 0.10560 0.32320
O2 0.89560 0.18180 0.46490
O3 0.31850 0.34830 0.09310
O4 0.13270 0.37220 0.35600
O5 0.61500 0.37260 0.50670
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009478
