data_global
_amcsd_formula_title '(H2O)2KAlF6'
loop_
_publ_author_name
'Frenzen G'
'Massa W'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 46 
_journal_year 1990
_journal_page_first 190
_journal_page_last 192
_publ_section_title
;
 Kalium-dioxonium-hexafluoroaluminat
;
_database_code_amcsd 0010099
_chemical_formula_sum 'K Al F6 O2 H6'
_cell_length_a 8.6464
_cell_length_b 8.6464
_cell_length_c 8.6464
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 646.407
_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
_atom_site_U_iso_or_equiv
K   0.00000   0.00000   0.00000 ?
Al   0.50000   0.00000   0.00000 ?
F   0.43990   0.19460   0.04880 ?
O   0.19710   0.19710   0.19710 ?
H   0.29200   0.20500   0.15100   0.06500
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 0.02020 0.02020 0.02020 0.00230 0.00230 0.00230
Al 0.01230 0.01230 0.01230 -0.00410 -0.00410 -0.00410
F 0.02210 0.01420 0.02640 0.00070 0.00660 -0.00230
O 0.02500 0.02500 0.02500 0.00930 0.00930 0.00930