#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000299.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_1000299
loop_
_publ_author_name
'Rousseau, J J'
'Boulard, B'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
K(H₃O)₂AlF₆: ESR, infrared and Raman spectroscopy studies
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              913
_journal_page_last               924
_journal_volume                  27
_journal_year                    1990
_chemical_formula_structural     'K (H3 O)2 (Al F6)'
_chemical_formula_sum            'Al F6 H6 K O2'
_chemical_name_systematic        'Potassium dioxonium hexafluoroaluminate'
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6472(2)
_cell_length_b                   8.6472(2)
_cell_length_c                   8.6472(2)
_cell_volume                     646.6
_refine_ls_R_factor_all          0.019
_cod_original_formula_sum        'H6 Al F6 K O2'
_cod_database_code               1000299
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0201(2) 0.0025(3) 0.0025(3) 0.0201(2) 0.0025(3) 0.0201(2)
Al1 0.0117(2) 0.0012(4) 0.0012(4) 0.0117(2) 0.0012(4) 0.0117(2)
F1 0.0210(6) 0.0017(6) 0.0070(4) 0.0130(64) -0.0012(5) 0.0259(6)
O1 0.0248(5) 0.0085(7) 0.0085(7) 0.0248(5) 0.0085(7) 0.0248(5)
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
K1 K1+ 4 a 0. 0. 0. 1. 0 d
Al1 Al3+ 4 b 0.5 0. 0. 1. 0 d
F1 F1- 24 d 0.4401(2) 0.1944(1) 0.0486(2) 1. 0 d
O1 O2- 8 c 0.1970(2) 0.1970(2) 0.1970(2) 1. 0 d
H1 H1+ 24 d 0.2887(35) 0.1989(43) 0.1520(34) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
