data_global
_chemical_name_mineral 'Chloraluminite'
loop_
_publ_author_name
'Buchanan D R'
'Harris P M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 24 
_journal_year 1968
_journal_page_first 954
_journal_page_last 960
_publ_section_title
;
 A neutron and X-ray diffraction investigation of aluminium chloride hexahydrate
 Sample: single crystal X-ray diffraction data
;
_database_code_amcsd 0009341
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Al Cl3 O6 H12'
_cell_length_a 11.827
_cell_length_b 11.827
_cell_length_c 11.895
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1440.935
_exptl_crystal_density_diffrn      1.669
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  'y,x,1/2-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3+y,2/3+x,1/6-z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '-x,-x+y,1/2-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  'x-y,-y,1/2-z'
  '2/3+x-y,1/3-y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al   0.00000   0.00000   0.00000   0.01089
Cl   0.26840   0.00000   0.25000   0.02090
O   0.10700   0.14550   0.09060   0.02014
H   0.07000   0.18800   0.14500 ?
H*   0.20300   0.19700   0.08400 ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al 0.01807 0.01807 0.01219 0.00904 0.00000 0.00000
Cl 0.02445 0.02817 0.01864 0.01408 -0.00247 -0.00494
O 0.02020 0.02232 0.02150 0.00744 0.00000 -0.00679