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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001053.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_1001053
loop_
_publ_author_name
'Massard, P'
'Bernier, J C'
'Michel, A'
_publ_section_title
;
Effet Jahn-Teller dans le Systeme Ta~2~ Cr O~6~ - Ta Cr O~4~
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              269
_journal_page_last               274
_journal_paper_doi               10.1016/0022-4596(72)90116-8
_journal_volume                  4
_journal_year                    1972
_chemical_formula_structural     'Ta2 Cr O6'
_chemical_formula_sum            'Cr O6 Ta2'
_chemical_name_systematic        'Ditantalum chromium(II) oxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 90.95
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.74
_cell_length_b                   4.75
_cell_length_c                   9.305
_cell_volume                     209.5
_refine_ls_R_factor_all          0.055
_[local]_cod_cif_authors_sg_H-M  'P 1 21/n 1'
_cod_database_code               1001053
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,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
Cr1 Cr2+ 2 a 0. 0. 0. 1. 0 .
Ta1 Ta5+ 4 e 0. 0. 0.33333 1. 0 d
O1 O2- 4 e 0.288 0.288 0.325 1. 0 d
O2 O2- 4 e -0.288 -0.288 0.325 1. 0 d
O3 O2- 4 e 0.28 0.28 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr2+ 2.000
Ta5+ 5.000
O2- -2.000