#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011008.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_1011008
_chemical_name_systematic          'Aluminium chloride hexahydrate'
_chemical_name_mineral             'Chloraluminite ?'
_chemical_formula_structural       'Al Cl3 (H2 O)6'
_chemical_formula_sum            'Al Cl3 H12 O6'
_[local]_cod_chemical_formula_sum_orig 'H12 Al Cl3 O6'
_publ_section_title
;
Kristallhydrate. II.Die Struktur von Chromchlorid- und
Aluminiumchloridhexahydrat.
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_[local]_cod_cif_authors_sg_H-M  'R -3 c R'
loop_
_publ_author_name
  'Andress, K R'
  'Carpenter, C'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    87
_journal_year                      1934
_journal_page_first                446
_journal_page_last                 463
_cell_length_a                     7.85(3)
_cell_length_b                     7.85(3)
_cell_length_c                     7.85(3)
_cell_angle_alpha                  97.00(33)
_cell_angle_beta                   97.00(33)
_cell_angle_gamma                  97.00(33)
_cell_volume                       471.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        1.65
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '1/2+x,1/2+z,1/2+y'
  '1/2-y,1/2-x,1/2-z'
  '1/2-z,1/2-y,1/2-x'
  '1/2-x,1/2-z,1/2-y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Cl1-  -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
  Al1   Al3+   2 b 0. 0. 0. 1.  0 d
  Cl1   Cl1-  12 f 0.51 0.51 0.25 0.5  0 d
  O1    O2-   12 f 0.51 0.41 0.96 1.  2 d
  H1    H1+   12 f -1. -1. -1. 2.  0 dum