#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000208.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_1000208
_chemical_name_systematic
;
Potassium tetrafluoroaluminate - low temperature
;
_chemical_formula_structural       'K Al F4'
_chemical_formula_sum              'Al F4 K'
_publ_section_title
;
Shear transformation in the layered compound K Al F~4~: low temperature
phase structure and transformation mechanism
;
loop_
_publ_author_name
  'Launay, J M'
  'Bulou, A'
  'Hewat, A W'
  'Gibaud, A'
  'Laval, J Y'
  'Nouet, J'
_journal_name_full                 'Journal de Physique (Paris)'
_journal_coden_ASTM                JOPQAG
_journal_volume                    46
_journal_year                      1985
_journal_page_first                771
_journal_page_last                 782
_cell_length_a                     7.3403(2)
_cell_length_b                     7.2370(2)
_cell_length_c                     6.4070(2)
_cell_angle_alpha                  90
_cell_angle_beta                   106.801(4)
_cell_angle_gamma                  90
_cell_volume                       325.8
_cell_formula_units_Z              4
_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
  Al3+   3.000
  K1+    1.000
  F1-   -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
  Al1   Al3+   2 a 0. 0. 0. 1.  0 d
  Al2   Al3+   2 b 0.5 0. 0. 1.  0 d
  K1    K1+    2 e 0.131(2) 0.25 0.541(2) 1.  0 d
  K2    K1+    2 e 0.633(2) 0.25 0.544(2) 1.  0 d
  F1    F1-    4 f 0.2581(8) -0.0205(3) 0.0077(9) 1.  0 d
  F2    F1-    2 e 0.029(1) 0.25 0.051(1) 1.  0 d
  F3    F1-    2 e 0.4874(8) 0.25 0.044(1) 1.  0 d
  F4    F1-    4 f 0.0712(7) -0.0370(5) 0.2836(8) 1.  0 d
  F5    F1-    4 f 0.5738(6) -0.0361(5) 0.2840(7) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  K1    0.9(1) 0. 0.32(4) .0(1) 0. 1.1(2)
  K2    0.9(1) 0. 0.32(4) .0(1) 0. 1.1(2)
  F1    0.38(6) 0. 0.42(3) 1.0(1) 0. 1.5(1)
  F2    1.04(5) 0. 0.42(3) 0.28(6) 0. 1.5(1)
  F3    1.04(5) 0. 0.42(3) 0.28(6) 0. 1.5(1)
  F4    0.98(4) 0. 0.24 0.27(5) 0. 0.87(8)
  F5    0.98(4) 0. 0.24 0.27(5) 0. 0.87(8)
_cod_database_code 1000208