#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000352.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_1000352
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Fourquet, J L'
_publ_section_title
;
Ba₃Nb₂O₂F₁₂.2H₂O: Synthesis and crystal structure
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              92
_journal_page_last               99
_journal_paper_doi               10.1006/jssc.1993.1196
_journal_volume                  105
_journal_year                    1993
_chemical_formula_structural     'Ba3 Nb2 O2 F12 (H2 O)2'
_chemical_formula_sum            'Ba3 F12 H4 Nb2 O4'
_chemical_name_systematic
;
Tribarium diniobium dioxide dodecafluoride dihydrate
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.633(3)
_cell_length_b                   7.804(1)
_cell_length_c                   7.748(1)
_cell_volume                     1368.5
_refine_ls_R_factor_all          0.031
_cod_original_formula_sum        'H4 Ba3 F12 Nb2 O4'
_cod_database_code               1000352
loop_
_symmetry_equiv_pos_as_xyz
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
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+ 4 a 0. 0.1050(1) 0. 1. 0 d
Ba2 Ba2+ 8 b 0.1951(1) 0.3097(1) 0.7887(1) 1. 0 d
Nb1 Nb5+ 8 b 0.8600(1) 0.7676(1) 0.7907(1) 1. 0 d
F1 F1- 8 b 0.2970(2) 0.1532(6) 0.6368(6) 1. 0 d
F2 F1- 8 b 0.3867(2) 0.2905(7) 0.5405(6) 1. 0 d
F3 F1- 8 b 0.4362(2) 0.3993(5) 0.7915(6) 1. 0 d
F4 F1- 8 b 0.3830(2) 0.2971(7) 0.0373(5) 1. 0 d
F5 F1- 8 b 0.2950(2) 0.1550(6) 0.9390(6) 1. 0 d
F6 F1- 8 b 0.3964(2) 0.0398(5) 0.7947(8) 1. 0 d
O1 O2- 8 b 0.3120(2) 0.4595(5) 0.7848(10) 1. 0 d
O2 O2- 4 a 0.5 0.7197(12) 0.6630(13) 1. 2 d
O3 O2- 4 a 0.5 0.0350(11) 0.4777(15) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
F1- -1.000
O2- -2.000
H1+ 1.000
