#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008705.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_1008705
_chemical_name_systematic          'Ammonium dihydrogen tris(iodate)'
_chemical_formula_structural       '(N H4) H2 (I O3)3'
_chemical_formula_sum              'H6 I3 N O9'
_publ_section_title
;
Crystal structure and proton conductivity of N H4 H2 (I O3)3 and K H2
(I O3)3
;
loop_
_publ_author_name
  'Bordet, P'
  'Boucherle, J-X'
  'Santoro, A'
  'Marezio, M'
_journal_name_full                 'Solid State Ionics'
_journal_coden_ASTM                SSIOD3
_journal_volume                    21
_journal_year                      1986
_journal_page_first                243
_journal_page_last                 254
_cell_length_a                     8.396(2)
_cell_length_b                     8.363(2)
_cell_length_c                     8.207(2)
_cell_angle_alpha                  65.57(2)
_cell_angle_beta                   60.13(2)
_cell_angle_gamma                  70.33(2)
_cell_volume                       448.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  I5+    5.000
  O2-   -2.000
  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
  I1    I5+    2 i 0.8106(3) 0.1896(3) 0.7522(3) 1.  0 d
  I2    I5+    2 i 0.2410(3) 0.7316(3) 0.7802(3) 1.  0 d
  I3    I5+    2 i 0.3023(3) 0.2008(3) 0.7818(3) 1.  0 d
  O1    O2-    2 i 0.7702(5) 0.4289(3) 0.6008(3) 1.  0 d
  O2    O2-    2 i 0.8395(5) 0.0932(4) 0.5704(5) 1.  0 d
  O3    O2-    2 i 0.1300(4) 0.5499(4) 0.8266(4) 1.  0 d
  O4    O2-    2 i 0.4704(3) 0.6600(3) 0.6137(3) 1.  0 d
  O5    O2-    2 i 0.4699(3) 0.2257(3) 0.8413(3) 1.  0 d
  O6    O2-    2 i 0.0515(3) 0.1850(3) 0.6687(3) 1.  0 d
  O7    O2-    2 i 0.3954(3) -0.0187(3) 0.7511(3) 1.  0 d
  O8    O2-    2 i 0.2662(3) 0.6448(3) 0.0067(3) 1.  0 d
  O9    O2-    2 i 0.1236(3) 0.1402(3) 0.0346(3) 1.  0 d
  N1    N3-    2 i 0.7291(4) 0.7283(3) 0.7607(3) 1.  0 d
  H1    H1+    2 i 0.787(1) 0.7668(8) 0.813(1) 1.  0 d
  H2    H1+    2 i 0.8143(8) 0.7323(8) 0.619(1) 1.  0 d
  H3    H1+    2 i 0.616(1) 0.812(1) 0.7667(9) 1.  0 d
  H4    H1+    2 i 0.2888(8) 0.3988(9) 0.1605(9) 1.  0 d
  H5    H1+    2 i 0.3605(9) 0.5224(6) 0.3678(6) 1.  0 d
  H6    H1+    2 i -0.026(5) 0.475(4) 0.042(4) 0.5  0 d
  H7    H1+    2 i 0.039(3) -0.022(5) 0.481(6) 0.5  0 d
_refine_ls_R_factor_all            0.031
_cod_database_code 1008705