#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004038.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
loop_
_publ_author_name
'Mairesse, G'
'Barbier, P'
'Wignacourt, J P'
_publ_section_title              'Potassium tetrachloroaluminate'
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1328
_journal_page_last               1330
_journal_paper_doi               10.1107/S0567740878005464
_journal_volume                  34
_journal_year                    1978
_chemical_formula_structural     'K AL CL4'
_chemical_formula_sum            'Al Cl4 K'
_chemical_name_systematic        'Potassium tetrachloroaluminate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2xa'
_symmetry_space_group_name_H-M   'P 21 1 1'
_cell_angle_alpha                93.10(3)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.481(9)
_cell_length_b                   7.183(5)
_cell_length_c                   9.273(5)
_cell_volume                     697.1
_refine_ls_R_factor_all          0.035
_cod_database_code               1004038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,-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+ 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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
K1+ 1.000
