#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007225.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_1007225
_chemical_name_systematic
;
Ammonium dihydrogendiphosphate - telluric acid (1/0.5)
;
_chemical_formula_structural       '(N H4)2 (H2 P2 O7) (Te (O H)6).5'
_chemical_formula_sum              'H13 N2 O10 P2 Te.5'
_publ_section_title
;
Structure of an adduct between diammonium dihydrogenphosphate
andtelluric acid: (NH~4~)~2~H~2~P~2~O~7~. Te(OH)~6~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    48
_journal_year                      1992
_journal_page_first                973
_journal_page_last                 975
_cell_length_a                     7.651(2)
_cell_length_b                     21.78999(1000)
_cell_length_c                     6.689(2)
_cell_angle_alpha                  90
_cell_angle_beta                   113.85(3)
_cell_angle_gamma                  90
_cell_volume                       1019.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Te6+   6.000
  P5+    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
  Te1   Te6+   2 a 0. 0. 0. 1.  0 d
  P1    P5+    4 e 0.5303(1) 0.78307(4) 0.0156(1) 1.  0 d
  P2    P5+    4 e 0.6269(1) 0.87860(3) 0.3455(1) 1.  0 d
  O1    O2-    4 e 0.2736(3) 0.0041(1) 0.1386(4) 1.  0 d
  O2    O2-    4 e 0.5283(3) 0.5602(1) 0.3058(4) 1.  0 d
  O3    O2-    4 e 0.0070(3) 0.9349(1) 0.1943(4) 1.  0 d
  O4    O2-    4 e 0.8934(4) 0.6882(1) 0.3071(4) 1.  0 d
  O5    O2-    4 e 0.4441(3) 0.7479(1) 0.1443(4) 1.  0 d
  O6    O2-    4 e 0.6798(4) 0.7445(1) -0.0341(4) 1.  0 d
  O7    O2-    4 e 0.7366(3) 0.4315(1) 0.1111(4) 1.  0 d
  O8    O2-    4 e 0.4202(3) 0.8946(1) 0.2678(4) 1.  0 d
  O9    O2-    4 e 0.6820(3) 0.8359(1) 0.5498(4) 1.  0 d
  O10   O2-    4 e 0.6626(3) 0.8371(1) 0.1664(3) 1.  0 d
  N1    N3-    4 e 0.5767(4) 0.6837(1) 0.5463(5) 1.  4 d
  N2    N3-    4 e 0.6392(4) 0.0666(2) 0.3292(5) 1.  4 d
  H1    H1+    4 e 0.056(7) 0.792(3) 0.937(8) 1.  0 d
  H2    H1+    4 e 0.835(3) 0.06(1) 0.168(9) 1.  0 d
  H3    H1+    4 e 0.078(8) 0.792(3) 0.137(9) 1.  0 d
  H4    H1+    4 e 0.507(9) 0.339(3) 0.43(1) 1.  0 d
  H5    H1+    4 e 0.52(1) 0.042(3) 0.25(1) 1.  0 d
  H6    H1+    4 e 0.89(1) 0.577(4) 0.04(1) 1.  0 d
  H7    H1+    4 e 0.73(1) 0.050(4) 0.31(1) 1.  0 d
  H8    H1+    4 e 0.629(9) 0.102(3) 0.25(1) 1.  0 d
  H9    H1+    4 e 0.317(8) 0.963(3) 0.177(9) 1.  0 d
  H10   H1+    4 e 0.062(8) 0.052(3) 0.325(9) 1.  0 d
  H11   H1+    4 e 0.89(1) 0.938(3) 0.25(1) 1.  0 d
  H12   H1+    4 e 0.777(8) 0.221(3) 0.456(9) 1.  0 d
  H13   H1+    4 e 0.206(8) 0.194(3) 0.423(9) 1.  0 d
_refine_ls_R_factor_all            0.033