#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004036.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_1004036
_chemical_name_systematic          'LITHIUM TETRACHLOROALUMINATE'
_chemical_formula_structural       'LI AL CL4'
_chemical_formula_sum              'Al Cl4 Li'
_publ_section_title                'Lithium tetrachloroaluminate, Li Al Cl~4~'
loop_
_publ_author_name
  'Mairesse, G'
  'Barbier, P'
  'Vignacourt, J P'
_journal_name_full                 'Crystal Structure Communications'
_journal_coden_ASTM                CSCMCS
_journal_volume                    6
_journal_year                      1977
_journal_page_first                15
_journal_page_last                 18
_cell_length_a                     7.007(3)
_cell_length_b                     6.504(4)
_cell_length_c                     12.995(10)
_cell_angle_alpha                  90
_cell_angle_beta                   93.32(5)
_cell_angle_gamma                  90
_cell_volume                       591.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Cl1-  -1.000
  Li1+   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+   4 e 0.70588(7) 0.32198(8) 0.89924(4) 1.  0 d
  Cl1   Cl1-   4 e 0.69400(6) 0.18329(8) 0.04695(3) 1.  0 d
  Cl2   Cl1-   4 e 0.80902(6) 0.62835(7) 0.92849(4) 1.  0 d
  Cl3   Cl1-   4 e 0.92580(6) 0.18160(8) 0.81372(3) 1.  0 d
  Cl4   Cl1-   4 e 0.43947(6) 0.31364(7) 0.81280(3) 1.  0 d
  Li1   Li1+   4 e 0.15688(54) 0.98308(65) 0.36658(29) 1.  0 d
_refine_ls_R_factor_all            0.029