#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007261.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_1007261
_chemical_name_systematic
;
Diammonium disodium mercury bis(triphosphate(V))
;
_chemical_formula_structural       '(N H4)2 Na2 Hg (P3 O9)2'
_chemical_formula_sum              'H8 Hg N2 Na2 O18 P6'
_publ_section_title
;
Structure of diammonium disodium mercury(II) trimetaphosphate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    42
_journal_year                      1986
_journal_page_first                932
_journal_page_last                 933
_cell_length_a                     13.524(8)
_cell_length_b                     8.362(5)
_cell_length_c                     14.390(8)
_cell_angle_alpha                  90
_cell_angle_beta                   92.58(5)
_cell_angle_gamma                  90
_cell_volume                       1625.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Na1+   1.000
  N3-   -3.000
  P5+    5.000
  O2-   -2.000
  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
  Hg1   Hg2+   8 f 0.1617(4) 0.1427(6) 0.4148(4) 0.3333  0 d
  Hg2   Hg2+   4 e 0. 0.3545(7) 0.25 0.3333  0 d
  Na1   Na1+   8 f 0.1617(4) 0.1427(6) 0.4148(4) 0.6667  0 d
  Na2   Na1+   4 e 0. 0.3545(7) 0.25 0.6667  0 d
  N1    N3-    8 f 0.3489(4) 0.1270(9) 0.0406(5) 1.  4 d
  P1    P5+    8 f 0.0810(1) 0.0263(2) 0.1183(2) 1.  0 d
  P2    P5+    8 f 0.4038(1) 0.1878(2) 0.3719(1) 1.  0 d
  P3    P5+    8 f 0.2720(1) 0.3734(2) 0.2539(1) 1.  0 d
  O1    O2-    8 f -0.0036(4) 0.1446(7) 0.3604(4) 1.  0 d
  O2    O2-    8 f 0.1371(4) 0.0472(7) 0.0320(4) 1.  0 d
  O3    O2-    8 f 0.4678(3) 0.3512(7) 0.3802(3) 1.  0 d
  O4    O2-    8 f 0.3350(4) 0.1856(7) 0.4497(3) 1.  0 d
  O5    O2-    8 f 0.4728(4) 0.0528(7) 0.3610(4) 1.  0 d
  O6    O2-    8 f 0.3417(3) 0.2194(6) 0.2758(3) 1.  0 d
  O7    O2-    8 f 0.1807(3) 0.3600(8) 0.3083(3) 1.  0 d
  O8    O2-    8 f 0.2629(4) 0.3960(7) 0.1519(3) 1.  0 d
  O9    O2-    8 f 0.3416(4) 0.5186(7) 0.2944(4) 1.  0 d
  H1    H1+    8 ? -1. -1. -1. 4.  0 dum
_refine_ls_R_factor_all            0.03
_cod_database_code 1007261