data_global
_amcsd_formula_title 'K(H3O)2AlF6'
loop_
_publ_author_name
'Rousseau J'
'Boulard B'
'Duroy H'
'Fourquet J'
_journal_name_full 'European Journal of Solid State and Inorganic Chemistry'
_journal_volume 27 
_journal_year 1990
_journal_page_first 913
_journal_page_last 924
_publ_section_title
;
 K(H3O)2AlF6: ESR, infrared and Raman spectroscopy studies
 _cod_database_code 1000299
;
_database_code_amcsd 0012539
_chemical_formula_sum 'K Al F6 O2 H6'
_cell_length_a 8.6472
_cell_length_b 8.6472
_cell_length_c 8.6472
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 646.586
_exptl_crystal_density_diffrn      2.241
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K   0.00000   0.00000   0.00000
Al   0.50000   0.00000   0.00000
F   0.44010   0.19440   0.04860
O   0.19700   0.19700   0.19700
H   0.28870   0.19890   0.15200
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.02010 0.02010 0.02010 0.00250 0.00250 0.00250
Al 0.01170 0.01170 0.01170 0.00120 0.00120 0.00120
F 0.02100 0.01300 0.02590 0.00170 0.00700 -0.00120
O 0.02480 0.02480 0.02480 0.00850 0.00850 0.00850