#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/25/2002580.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_2002580
loop_
_publ_author_name
'Petersen, A'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ein Beitrag ueber Oxide vom Typ A M O4 (A= Ti3+, Cr3+; M= Nb5+, Ta5+)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              51
_journal_page_last               54
_journal_paper_doi               10.1002/zaac.19926090309
_journal_volume                  609
_journal_year                    1992
_chemical_formula_structural     'Ti Ta O4'
_chemical_formula_sum            'O4 Ta Ti'
_chemical_name_systematic        'Titanium(III) tantalum oxide'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.7090(14)
_cell_length_b                   4.7090(14)
_cell_length_c                   3.0672(16)
_cell_volume                     68.0
_refine_ls_R_factor_all          0.029
_cod_database_code               2002580
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
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
Ti1 Ti3+ 2 a 0. 0. 0. 0.5 0 d
Ta1 Ta5+ 2 a 0. 0. 0. 0.5 0 d
O1 O2- 4 f 0.300(1) 0.300(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
Ta5+ 5.000
O2- -2.000
