#------------------------------------------------------------------------------
#$Date: 2016-12-27 16:44:23 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000132.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_1000132
loop_
_publ_author_name
'Le Bail, A.'
'Mercier, A. M.'
_publ_section_title
;
 Synthesis and crystal structure of γ-BaZrF₆
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              229
_journal_page_last               236
_journal_paper_doi               10.1016/0022-4596(92)90179-Y
_journal_volume                  101
_journal_year                    1992
_chemical_formula_structural     'Ba (Zr F6) (H2 O)0.0375'
_chemical_formula_sum            'Ba F6 H0.075 O0.0375 Zr'
_chemical_name_systematic
;
 Barium hexafluorozirconate hydrate (1/1/0.04) - γ
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.69(1)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.193(2)
_cell_length_b                   7.499(1)
_cell_length_c                   19.83899(300)
_cell_volume                     1961.9
_refine_ls_R_factor_all          0.016
_cod_original_formula_sum        'H.075 Ba F6 O.0375 Zr'
_cod_database_code               1000132
_cod_depositor_comments
;
 Marking attached hydrogen atoms and removing the dummy
 hydrogen atom 'H1'.

 Antanas Vaitkus,
 2016-12-27
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-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+ 8 f 0.32238(1) 0.04532(2) 0.20900(1) 1. 0 d
Ba2 Ba2+ 8 f 0.59026(1) 0.23555(2) 0.05596(1) 1. 0 d
Zr1 Zr4+ 8 f 0.15283(1) 0.02202(2) 0.37282(1) 1. 0 d
Zr2 Zr4+ 8 f 0.43164(1) 0.25112(2) 0.87041(1) 1. 0 d
F1 F1- 8 f 0.4803(1) 0.4359(2) 0.56097(6) 1. 0 d
F2 F1- 8 f 0.2349(1) 0.3143(2) 0.66426(7) 1. 0 d
F3 F1- 8 f 0.5487(1) 0.1202(2) 0.54013(7) 1. 0 d
F4 F1- 8 f 0.6381(1) 0.2594(2) 0.72242(7) 1. 0 d
F5 F1- 8 f 0.2882(1) 0.3921(2) 0.53683(6) 1. 0 d
F6 F1- 8 f 0.3251(1) 0.5970(2) 0.71877(6) 1. 0 d
F7 F1- 8 f 0.3991(1) 0.7278(2) 0.60613(7) 1. 0 d
F8 F1- 8 f 0.6647(1) 0.4595(2) 0.61204(8) 1. 0 d
F9 F1- 8 f 0.4889(1) 0.4546(2) 0.68117(7) 1. 0 d
F10 F1- 8 f 0.4041(1) 0.2038(2) 0.62730(8) 1. 0 d
F11 F1- 8 f 0.0415(1) 0.5020(2) 0.16988(8) 1. 0 d
F12 F1- 8 f 0.7097(1) 0.1269(2) 0.61173(7) 1. 0 d
O1 O2- 4 e 0. 0.252(2) 0.75 0.15(1) 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zr4+ 4.000
F1- -1.000
O2- -2.000
