#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000183.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_1000183
_chemical_name_systematic          'Ammonium tetrafluoroaluminate'
_chemical_formula_structural       'N H4 Al F4'
_chemical_formula_sum            'Al F4 H4 N'
_[local]_cod_chemical_formula_sum_orig 'H4 Al F4 N'
_publ_section_title
;
NH~4~AlF~4~: Determination of the Ordered and Disordered Structures by
Neutron Powder Profile Refinement
;
loop_
_publ_author_name
  'Bulou, A'
  'Leble, A'
  'Hewat, A W'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    17
_journal_year                      1982
_journal_page_first                391
_journal_page_last                 397
_cell_length_a                     5.0564(1)
_cell_length_b                     5.0564(1)
_cell_length_c                     12.7113(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       325.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 42/m b c'
_symmetry_Int_Tables_number        135
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x,1/2+z'
  '1/2+x,1/2-y,z'
  '1/2+y,1/2+x,1/2+z'
  'x,y,-z'
  '-y,x,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2+x,1/2-z'
  '-x,-y,-z'
  'y,-x,1/2-z'
  '1/2-x,1/2+y,-z'
  '1/2-y,1/2-x,1/2-z'
  '-x,-y,z'
  'y,-x,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2-y,1/2-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  H1+    1.000
  Al3+   3.000
  F1-   -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
  N1    N3-    4 b 0. 0. 0.25 1.  0 d
  H1    H1+   16 i 0.0017(60) 0.8310(4) 0.2030(2) 1.  0 d
  Al1   Al3+   4 c 0. 0.5 0. 1.  0 d
  F1    F1-    8 f 0. 0.5 0.1394(1) 1.  0 d
  F2    F1-    8 h 0.2957(7) 0.2980(8) 0. 1.  0 d
_refine_ls_R_factor_all            0.0656
_cod_database_code 1000183