#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008854.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_1008854
_chemical_name_systematic
;
Trisilver triammonium cyclo-hexaphosphate(V) hydrate
;
_chemical_formula_structural       'Ag3 (N H4)3 (P6 O18) (H2 O)'
_chemical_formula_sum              'H14 Ag3 N3 O19 P6'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XIV.Structure of silver
ammonium cyclo-hexaphosphate monohydrate
;
loop_
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                930
_journal_page_last                 932
_cell_length_a                     15.172(5)
_cell_length_b                     15.172(5)
_cell_length_c                     13.994(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2789.7
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 H'
_symmetry_Int_Tables_number        148
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ag1+   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
  Ag1   Ag1+  18 f 0.75100(2) 0.04512(2) 0.23827(2) 1.  0 d
  N1    N3-   18 f 0.2841(2) 0.4387(2) 0.4076(2) 1.  4 d
  P1    P5+   18 f 0.13372(5) 0.50939(5) 0.19984(6) 1.  0 d
  P2    P5+   18 f 0.27890(5) 0.46408(5) 0.69981(6) 1.  0 d
  O1    O2-   18 f 0.2130(2) 0.5082(2) 0.1242(2) 1.  0 d
  O2    O2-   18 f 0.5417(2) 0.5740(2) 0.1538(2) 1.  0 d
  O3    O2-   18 f 0.6593(2) 0.5180(2) 0.9612(2) 1.  0 d
  O4    O2-   18 f 0.9430(2) 0.1059(2) 0.9578(2) 1.  0 d
  O5    O2-   18 f 0.9566(2) 0.5725(2) 0.3234(2) 1.  0 d
  O6    O2-   18 f 0.8875(2) 0.1037(2) 0.1280(2) 1.  0 d
  O7    O2-    6 c 0. 0. 0.750(1) 1.  2 d
  H1    H1+   18 f 0.921(5) 0.805(5) 0.702(5) 1.  0 d
  H2    H1+   18 f 0.678(5) 0.515(5) 0.554(5) 1.  0 d
  H3    H1+   18 f 0.382(5) 0.161(5) 0.562(5) 1.  0 d
  H4    H1+   18 f 0.974(5) 0.734(5) 0.707(5) 1.  0 d
  H5    H1+   18 f -1. -1. -1. 0.667  0 dum
_refine_ls_R_factor_all            0.036