#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/05/9010568.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_9010568
loop_
_publ_author_name
'Bindi, L.'
'Cipriani, C.'
_publ_section_title
;
 The crystal structure of winstanleyite, TiTe3O8, from the
 Grand Central Mine, Tombstone, Arizona
 Locality: Grand Central Mine, Tombstone, Arizona
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1469
_journal_page_last               1473
_journal_paper_doi               10.2113/gscanmin.41.6.1469
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'O8 Te3 Ti'
_chemical_name_mineral           Winstanleyite
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.965
_cell_length_b                   10.965
_cell_length_c                   10.965
_cell_formula_units_Z            8
_cell_volume                     1318.335
_exptl_crystal_density_diffrn    5.630
_cod_original_sg_symbol_H-M      'I 21/a -3'
_cod_original_formula_sum        'Ti Te3 O8'
_cod_database_code               9010568
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2+z,x,1/2-y
+z,1/2+x,-y
1/2+z,-x,y
+z,1/2-x,1/2+y
-z,x,1/2+y
1/2-z,1/2+x,+y
-z,-x,-y
1/2-z,1/2-x,1/2-y
1/2+y,1/2-z,-x
+y,-z,1/2-x
-y,1/2-z,x
1/2-y,-z,1/2+x
1/2-y,z,-x
-y,1/2+z,1/2-x
y,z,x
1/2+y,1/2+z,1/2+x
x,1/2-y,1/2+z
1/2+x,-y,+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,1/2+y,-z
1/2+x,+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
1/2-z,-x,1/2+y
-z,1/2-x,+y
1/2-z,x,-y
-z,1/2+x,1/2-y
z,-x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2+z,1/2+x,1/2+y
1/2-y,1/2+z,x
-y,+z,1/2+x
y,1/2+z,-x
1/2+y,+z,1/2-x
1/2+y,-z,x
+y,1/2-z,1/2+x
-y,-z,-x
1/2-y,1/2-z,1/2-x
-x,1/2+y,1/2-z
1/2-x,+y,-z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2-y,z
1/2-x,-y,1/2+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
Ti 0.02440 0.02440 0.02440 -0.00010 -0.00010 -0.00010
Te 0.02750 0.02740 0.02740 0.00000 0.00000 0.00010
O1 0.02280 0.02280 0.02270 -0.00020 -0.00030 -0.00020
O2 0.02250 0.02250 0.02250 0.00050 0.00050 0.00050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti 0.00000 0.00000 0.00000 0.02440
Te 0.20907 0.00000 0.25000 0.02740
O1 0.43860 0.13330 0.39870 0.02240
O2 0.17290 0.17290 0.17290 0.02250
_cod_duplicate_entry 9004829
