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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Sodium tetrachloroaluminate'
_chemical_formula_structural       'Na (Al Cl4)'
_chemical_formula_sum              'Al Cl4 Na'
_publ_section_title
;
Etude Structurale du Tetrachloroaluminate de Sodium: Comparaison des
Spectres de Diffusion Raman de la Famille des M Al Cl~4~ (M= Li, Na, K,
Rb, Cs, NO, NH~4~) a l'Etat Solide
;
loop_
_publ_author_name
  'Wallart, F'
  'Lorriaux-Rubbens, A'
  'Mairesse, G'
  'Barbier, P'
  'Wignacourt, J P'
_journal_name_full                 'Journal of Raman Spectroscopy'
_journal_coden_ASTM                JRSPAF
_journal_volume                    9
_journal_year                      1980
_journal_page_first                55
_journal_page_last                 61
_cell_length_a                     10.322(3)
_cell_length_b                     9.886(3)
_cell_length_c                     6.167(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       629.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Cl1-  -1.000
  Na1+   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 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
_refine_ls_R_factor_all            0.025
_cod_database_code 1004059
_journal_paper_doi 10.1002/jrs.1250090113