#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1011379.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_1011379
_chemical_name_systematic          'Dipotassium petafluoroaluminate hydrate'
_chemical_formula_structural       'K2 (Al F5) (H2 O)'
_chemical_formula_sum              'H2 Al F5 K2 O'
_publ_section_title
;
Herstellung und Kristallbau der Verbindungen Tl Al F4 und Tl2 Al F5
;
_publ_author_name                  'Brosset, C'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    235
_journal_year                      1937
_journal_page_first                139
_journal_page_last                 147
_cell_length_a                     9.19(1)
_cell_length_b                     8.11(1)
_cell_length_c                     7.45(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       555.3
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.58
_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 0.21 0.3 0.25 1.  0 d
  Al1   Al3+   4 a 0. 0. 0. 1.  0 d
  F1    F1-    8 e 0.19 0. 0. 1.  0 d
  F2    F1-    8 f 0. 0.23 -0.03 1.  0 d
  F3    F1-    4 c 0. 0.05 0.25 1.  0 d
  O1    O2-    4 c 0. 0.5 0.25 1.  2 d
  H1    H1+    8 g -1. -1. -1. 1.  0 dum