#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004038.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_1004038
_chemical_name_systematic          'Potassium tetrachloroaluminate'
_chemical_formula_structural       'K AL CL4'
_chemical_formula_sum              'Al Cl4 K'
_publ_section_title                'Potassium tetrachloroaluminate'
loop_
_publ_author_name
  'Mairesse, G'
  'Barbier, P'
  'Wignacourt, J P'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    34
_journal_year                      1978
_journal_page_first                1328
_journal_page_last                 1330
_cell_length_a                     10.481(9)
_cell_length_b                     7.183(5)
_cell_length_c                     9.273(5)
_cell_angle_alpha                  93.10(3)
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       697.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 1 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Cl1-  -1.000
  K1+    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 0.6648 0.0068(5) 0.9336(4) 1.  0 d
  Cl1   Cl1-   2 a 0.8263(5) 0.0263(6) 0.7977(5) 1.  0 d
  Cl2   Cl1-   2 a 0.4914(4) -0.0553(4) 0.8200(3) 1.  0 d
  Cl3   Cl1-   2 a 0.6914(4) -0.2121(4) 0.0782(4) 1.  0 d
  Cl4   Cl1-   2 a 0.6520(5) 0.2656(4) 0.0584(5) 1.  0 d
  Al2   Al3+   2 a 0.5565(2) 0.4918(5) 0.5641(4) 1.  0 d
  Cl5   Cl1-   2 a 0.3928(5) 0.4697(5) 0.6996(5) 1.  0 d
  Cl6   Cl1-   2 a 0.7230(4) 0.5409(5) 0.6892(4) 1.  0 d
  Cl7   Cl1-   2 a 0.5321(5) 0.7149(4) 0.4255(4) 1.  0 d
  Cl8   Cl1-   2 a 0.5718(5) 0.2341(4) 0.4423(4) 1.  0 d
  K1    K1+    2 a 0.9178(5) 0.4441(4) 0.9452(5) 1.  0 d
  K2    K1+    2 a 0.3049(5) 0.0528(5) 0.5566(5) 1.  0 d
_refine_ls_R_factor_all            0.035