#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004059.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_1004059
loop_
_publ_author_name
'Wallart, F'
'Lorriaux-Rubbens, A'
'Mairesse, G'
'Barbier, P'
'Wignacourt, J P'
_publ_section_title
;
Etude Structurale du Tetrachloroaluminate de Sodium: Comparaison des
Spectres de Diffusion Raman de la Famille des M Al Cl₄ (M= Li, Na, K,
Rb, Cs, NO, NH₄) a l'Etat Solide
;
_journal_coden_ASTM              JRSPAF
_journal_name_full               'Journal of Raman Spectroscopy'
_journal_page_first              55
_journal_page_last               61
_journal_paper_doi               10.1002/jrs.1250090113
_journal_volume                  9
_journal_year                    1980
_chemical_formula_structural     'Na (Al Cl4)'
_chemical_formula_sum            'Al Cl4 Na'
_chemical_name_systematic        'Sodium tetrachloroaluminate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.322(3)
_cell_length_b                   9.886(3)
_cell_length_c                   6.167(2)
_cell_volume                     629.3
_refine_ls_R_factor_all          0.025
_cod_database_code               1004059
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-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 a 0.03774(6) 0.48571(6) 0.20707(9) 1. 0 d
Cl1 Cl1- 4 a 0.03214(6) 0.49126(6) 0.55281(8) 1. 0 d
Cl2 Cl1- 4 a 0.14848(5) 0.31450(5) 0.10957(9) 1. 0 d
Cl3 Cl1- 4 a -0.15367(5) 0.47743(6) 0.07458(9) 1. 0 d
Cl4 Cl1- 4 a 0.12274(5) 0.66497(5) 0.07337(9) 1. 0 d
Na1 Na1+ 4 a 0.12534(15) 0.21353(12) 0.688880(23) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
Na1+ 1.000
