#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/23/2002339.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_2002339
loop_
_publ_author_name
'Tiedemann, P'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Eine kubische Hochtemperaturform von Ca Ta2 O6
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              201
_journal_page_last               206
_journal_paper_doi               10.1002/zaac.19845160925
_journal_volume                  516
_journal_year                    1984
_chemical_formula_structural     'Ca Ta2 O6'
_chemical_formula_sum            'Ca O6 Ta2'
_chemical_name_systematic        'Calcium ditantalum oxide'
_space_group_IT_number           200
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      200
_symmetry_space_group_name_Hall  '-P 2 2 3'
_symmetry_space_group_name_H-M   'P m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.78
_cell_length_b                   7.78
_cell_length_c                   7.78
_cell_volume                     470.9
_refine_ls_R_factor_all          0.067
_cod_database_code               2002339
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,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
Ca1 Ca2+ 1 b 0.5 0.5 0.5 1. 0 d
Ca2 Ca2+ 3 d 0.5 0. 0. 1. 0 d
Ta1 Ta5+ 8 i 0.2475(2) 0.2475(2) 0.2475(2) 1. 0 d
O1 O2- 12 k 0.5 0.227(7) 0.284(8) 1. 0 d
O2 O2- 12 j 0. 0.273(7) 0.220(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Ta5+ 5.000
O2- -2.000
