#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000393.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_1000393
loop_
_publ_author_name
'Crosnier-Lopez, M - P'
'Duroy, H'
'Fourquet, J - L'
'Laligant, Y'
_publ_section_title
;
Synthesis and crystal structure of Ba3 Ta O F9
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              457
_journal_page_last               468
_journal_volume                  92
_journal_year                    1995
_chemical_formula_structural     'Ba3 Ta O F9'
_chemical_formula_sum            'Ba3 F9 O Ta'
_chemical_name_systematic        'Tribarium tantalum oxide nonafluoride'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9422(5)
_cell_length_b                   26.39499(300)
_cell_length_c                   5.9590(5)
_cell_volume                     934.6
_refine_ls_R_factor_all          0.042
_cod_database_code               1000393
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-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
Ta1 Ta5+ 4 c 0. 0.16318(3) 0.25 1. 0 d
Ba1 Ba2+ 4 c 0. 0.31269(5) 0.25 1. 0 d
Ba2 Ba2+ 4 c 0. 0.55842(4) 0.25 1. 0 d
Ba3 Ba2+ 4 c 0. 0.94031(4) 0.25 1. 0 d
O1 O2- 8 e 0.246(1) 0. 0. 0.5 0 d
F1 F1- 8 e 0.246(1) 0. 0. 0.5 0 d
F2 F1- 4 c 0. 0.0867(6) 0.25 1. 0 d
F3 F1- 16 h 0.228(2) 0.1390(5) 0.0232(20) 1. 0 d
F4 F1- 4 c 0. 0.4110(8) 0.25 1. 0 d
F5 F1- 16 h 0.151(4) 0.2187(5) 0.0961(38) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Ba2+ 2.000
O2- -2.000
F1- -1.000
