#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000478.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_1000478
_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
;
The crystal structure of a new form of the dipotassium
pentafluoroaluminate hydrate, K2 Al F5 . (H2 O), and of its dehydrate,
K2 Al F5
;
loop_
_publ_author_name
  'de=Kozak, A'
  'Gredin, P'
  'Pierrard, A'
  'Renaudin, J'
_journal_name_full                 'Journal of Fluorine Chemistry'
_journal_coden_ASTM                JFLCAR
_journal_volume                    77
_journal_year                      1996
_journal_page_first                39
_journal_page_last                 44
_cell_length_a                     6.133(3)
_cell_length_b                     7.475(4)
_cell_length_c                     6.142(3)
_cell_angle_alpha                  90
_cell_angle_beta                   97.17(2)
_cell_angle_gamma                  90
_cell_volume                       279.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,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+    2 e 0.0732(1) 0.25 0.5011(1) 1.  0 d
  K2    K1+    2 e 0.5013(1) 0.25 0.0734(1) 1.  0 d
  Al1   Al3+   2 a 0. 0. 0. 1.  0 d
  F1    F1-    2 e 0.0013(3) 0.25 0.0019(3) 1.  0 d
  F2    F1-    4 f 0.8079(2) 0.9999(2) 0.1925(2) 1.  0 d
  F3    F1-    4 f 0.2191(2) 0.9998(2) 0.2190(2) 1.  0 d
  O1    O2-    2 e 0.5358(4) 0.25 0.5358(4) 1.  0 d
  H1    H1+    4 f 0.4077(15) 0.6682(15) 0.4101(15) 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    0.0331(3) 0. 0.0011(3) 0.0210(3) 0. 0.0220(3)
  K2    0.0211(3) 0. 0.0012(3) 0.0212(3) 0. 0.0339(4)
  Al1   0.0124(3) 0.0003(3) -0.0007(2) 0.0083(3) 0.0006(3) 0.0134(3)
  F1    0.0328(8) 0. -0.0014(7) 0.0082(7) 0. 0.0346(8)
  F2    0.0367(6) 0.0103(6) 0.0206(5) 0.0254(7) 0.0109(6) 0.0375(6)
  F3    0.0340(6) 0.0010(7) -0.0181(5) 0.0214(6) 0.0008(7) 0.0330(6)
  O1    0.0336(11) 0. -0.0086(9) 0.0234(10) 0. 0.0377(11)
_refine_ls_R_factor_all            0.03