#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000109.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_1000109
loop_
_publ_author_name
'Le Bail, A'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Crystal structure and thermolysis of K₂(H₅O₂)Al₂F₉
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               158
_journal_paper_doi               10.1016/0022-4596(92)90081-6
_journal_volume                  98
_journal_year                    1992
_chemical_formula_structural     'K2 (H5 O2) (Al2 F9)'
_chemical_formula_sum            'Al2 F9 H5 K2 O2'
_chemical_name_systematic
;
Dipotassium aquaoxonium nonafluorodialuminate
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5418(7)
_cell_length_b                   11.3437(7)
_cell_length_c                   3.6733(2)
_cell_volume                     480.9
_refine_ls_R_factor_all          0.035
_cod_original_formula_sum        'H5 Al2 F9 K2 O2'
_cod_database_code               1000109
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,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
K1 K1+ 4 g 0.3564(2) 0.3156(2) 0. 1. 0 d
Al1 Al3+ 4 h 0.1247(2) 0.1018(2) 0.5 1. 0 d
F1 F1- 4 h 0.2430(3) 0.1982(4) 0.5 1. 0 d
F2 F1- 4 h 0.0237(3) 0.2183(3) 0.5 1. 0 d
F3 F1- 4 g 0.1188(3) 0.0963(3) 0. 1. 0 d
F4 F1- 4 h 0.2152(3) 0.9766(3) 0.5 1. 0 d
F5 F1- 2 b 0. 0. 0.5 1. 0 d
O1 O2- 8 i 0.0733(3) 0.4302(4) 0.369(2) 0.5 0 d
H1 H1+ 8 i -1. -1. -1. 1.25 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
