#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000353.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_1000353
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Ba₅Nb₃O₃F₁₈(HF₂): synthesis and crystal structure
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              211
_journal_page_last               217
_journal_paper_doi               10.1006/jssc.1993.1340
_journal_volume                  107
_journal_year                    1993
_chemical_formula_structural     'Ba5 (Nb O F6)3 (H F2)'
_chemical_formula_sum            'Ba5 F20 H Nb3 O3'
_chemical_name_systematic
;
Barium tris(oxohexafluoroniobate) hydrogendifluoride
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.935(1)
_cell_length_b                   11.935(1)
_cell_length_c                   7.852(1)
_cell_volume                     968.6
_refine_ls_R_factor_all          0.025
_cod_original_formula_sum        'H Ba5 F20 Nb3 O3'
_cod_database_code               1000353
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-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
Ba1 Ba2+ 2 b 0. 0. 0. 1. 0 d
Ba2 Ba2+ 2 c 0.3333 0.6667 0.25 1. 0 d
Ba3 Ba2+ 6 h 0.6401(1) 0.5605(1) 0.25 1. 0 d
Nb1 Nb5+ 6 h 0.2819(1) 0.3285(1) 0.25 1. 0 d
F1 F1- 12 i 0.3921(3) 0.4901(3) 0.0989(5) 1. 0 d
F2 F1- 6 h 0.2434(5) 0.8359(5) 0.25 1. 0 d
F3 F1- 12 i 0.2261(4) 0.2776(3) 0.4900(5) 1. 0 d
O1 O2- 6 h 0.1411(6) 0.1413(5) 0.25 0.5 0 d
F4 F1- 6 h 0.1411(6) 0.1413(5) 0.25 0.5 0 d
O2 O2- 6 h 0.7015(6) 0.1152(6) 0.25 0.5 0 d
F5 F1- 6 h 0.7015(6) 0.1152(6) 0.25 0.5 0 d
F6 F1- 4 f 0.3333 0.6667 0.8907(10) 1. 0 d
H1 H1+ 12 i -1. -1. -1. 0.1667 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
F1- -1.000
O2- -2.000
H1+ 1.000
