#------------------------------------------------------------------------------
#$Date: 2012-02-28 13:14:52 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004065.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_1004065
_chemical_name_systematic          'AMMONIUM TETRACHLOROALUMINATE'
_chemical_formula_structural       'N H4 AL CL4'
_chemical_formula_sum            'Al Cl4 H4 N'
_[local]_cod_chemical_formula_sum_orig 'H4 Al Cl4 N'
_publ_section_title
;
X-ray, Raman, infrared, and nuclear magnetic resonance studies of the
crystal structure of ammonium tetrachloroaluminate, N H~4~ Al Cl~4~
;
loop_
_publ_author_name
  'Mairesse, G'
  'Barbier, P'
  'Wignacourt, J P'
  'Rubbens, A'
  'Wallart, F'
_journal_name_full                 'Canadian Journal of Chemistry'
_journal_coden_ASTM                CJCHAG
_journal_volume                    56
_journal_year                      1978
_journal_page_first                764
_journal_page_last                 771
_cell_length_a                     11.022(6)
_cell_length_b                     7.072(3)
_cell_length_c                     9.257(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       721.6
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.68
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Cl1-  -1.000
  N3-   -3.000
  H1+    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 c 0.56652(13) 0.25 0.68838(14) 1.  0 d
  Cl1   Cl1-   4 c 0.71891(18) 0.25 0.54944(19) 1.  0 d
  Cl2   Cl1-   4 c 0.40057(21) 0.25 0.57645(28) 1.  0 d
  Cl3   Cl1-   8 d 0.57686(10) 0.00746(14) 0.82357(12) 1.  0 d
  N1    N3-    4 c 0.68464(50) 0.25 0.17485(66) 1.  0 d
  H1    H1+    8 d -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.027
_cod_database_code 1004065