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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010243.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_1010243
_chemical_name_systematic          'Ammonium trio-triiodide'
_chemical_formula_structural       'N H4 I3'
_chemical_formula_sum              'H4 I3 N'
_publ_section_title
;
The Configuration of the Triiodide Group in Ammonium Triiodide Crystals.
;
_publ_author_name                  'Mooney, R C L'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    90
_journal_year                      1935
_journal_page_first                143
_journal_page_last                 150
_cell_length_a                     6.64(3)
_cell_length_b                     9.66(5)
_cell_length_c                     10.82(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       694.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.75
_symmetry_space_group_name_H-M     'P m c n'
_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'
  '1/2+x,-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,y,z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  I0-   -0.333
  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
  I1    I0-    4 c 0.25 0.35 0.153 1.  0 d
  I2    I0-    4 c 0.25 0.544 0.381 1.  0 d
  I3    I0-    4 c 0.25 0.736 0.575 1.  0 d
  N1    N3-    4 c 0.25 0.461 0.831 1.  4 d
  H1    H1+    4 c -1. -1. -1. 4.  0 dum