#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000262.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_1000262
_chemical_name_systematic          'Dipotassium pentafluoroaluminate hydrate'
_chemical_formula_structural       'K2 (Al F5) (H2 O)'
_chemical_formula_sum              'H2 Al F5 K2 O'
_publ_section_title
;
K~2~ Al F~5~ H~2~ O: Location of Hydrogen Atoms by X-Ray Diffraction
and Raman Spectroscopy Study
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Boulard, B'
  'Plet, F'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    81
_journal_year                      1989
_journal_page_first                35
_journal_page_last                 39
_cell_length_a                     9.200(3)
_cell_length_b                     8.119(4)
_cell_length_c                     7.486(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       559.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Al3+   3.000
  F1-   -1.000
  O2-   -2.000
  H1+    1.000
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+    8 g 0.2862(1) 0.2128(1) 0.25 1.  0 d
  Al1   Al3+   4 a 0. 0. 0. 1.  0 d
  F1    F1-    8 e 0.1922(2) 0. 0. 1.  0 d
  F2    F1-    8 f 0. 0.2189(2) 0.0005(2) 1.  0 d
  F3    F1-    4 c 0. -0.0012(3) 0.25 1.  0 d
  O1    O2-    4 c 0. 0.4636(3) 0.25 1.  0 d
  H1    H1+    8 f 0. 0.4030(34) 0.1566(33) 1.  0 d
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    0.0314(3) 0.0060(2) 0. 0.0251(2) 0. 0.0211(2)
  Al1   0.0171(4) 0. 0. 0.0125(4) -0.0003(3) 0.0088(4)
  F1    0.0199(7) 0. 0. 0.0508(9) -0.0133(7) 0.0253(8)
  F2    0.0619(10) 0. 0. 0.0132(5) -0.0016(7) 0.0214(7)
  F3    0.0411(12) 0. 0. 0.0279(10) 0. 0.0086(8)
  O1    0.0529(19) 0. 0. 0.0225(14) 0. 0.0219(14)
_refine_ls_R_factor_all            0.0383