#------------------------------------------------------------------------------
#$Date: 2017-10-16 00:16:12 +0200 (lun 16 de oct de 2017) $
#$Revision: 202026 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010927.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_1010927
loop_
_publ_author_name
'Zachariasen, W'
_publ_section_title
;
The crystal structure of the modification C of the sesquioxides of the
rare earth metals, and of indium and thallium.
;
_journal_coden_ASTM              NOGTAO
_journal_name_full               'Norsk Geologisk Tidsskrift'
_journal_page_first              310
_journal_page_last               316
_journal_volume                  9
_journal_year                    1927
_chemical_formula_structural     'Tl2 O3'
_chemical_formula_sum            'O3 Tl2'
_chemical_name_mineral           Avicennite
_chemical_name_systematic        'Thallium(III) oxide'
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.57
_cell_length_b                   10.57
_cell_length_c                   10.57
_cell_volume                     1180.9
_cod_database_code               1010927
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
x,-y,1/2-z
y,-z,1/2-x
z,-x,1/2-y
1/2-x,y,-z
1/2-y,z,-x
1/2-z,x,-y
-x,1/2-y,z
-y,1/2-z,x
-z,1/2-x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 8 a 0.25 0.25 0.25 1. 0 d
Tl2 Tl3+ 12 b 0.021 0. 0.25 1. 0 d
Tl3 Tl3+ 12 b 0.542 0. 0.25 1. 0 d
O1 O2- 24 c 0.125 0.135 0.395 1. 0 d
O2 O2- 24 c 0.1 0.358 0.373 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 7979876
2 AMCSD 0017649
