#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004036.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
loop_
_publ_author_name
'Mairesse, G'
'Barbier, P'
'Vignacourt, J P'
_publ_section_title              'Lithium tetrachloroaluminate, Li Al Cl₄'
_journal_coden_ASTM              CSCMCS
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              15
_journal_page_last               18
_journal_volume                  6
_journal_year                    1977
_chemical_formula_structural     'LI AL CL4'
_chemical_formula_sum            'Al Cl4 Li'
_chemical_name_systematic        'LITHIUM TETRACHLOROALUMINATE'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.32(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.007(3)
_cell_length_b                   6.504(4)
_cell_length_c                   12.995(10)
_cell_volume                     591.2
_refine_ls_R_factor_all          0.029
_cod_database_code               1004036
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
Li1+ 1.000
