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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008850.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_1008850
_chemical_name_systematic          'Hexaammonium cyclo-hexaphosphate(V) hydrate'
_chemical_formula_structural       '(N H4)6 (P6 O18) (H2 O)'
_chemical_formula_sum              'H26 N6 O19 P6'
_publ_section_title
;
Strcture of ammonium cyclo-hexaphosphate monohydrate
;
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    45
_journal_year                      1989
_journal_page_first                539
_journal_page_last                 540
_cell_length_a                     15.445(10)
_cell_length_b                     15.445(10)
_cell_length_c                     7.553(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1560.4
_cell_formula_units_Z              3
_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
  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
  P1    P5+   18 f 0.19978(2) 0.05297(2) 0.93177(4) 1.  0 d
  O1    O2-   18 f 0.20799(7) 0.09611(7) 0.7529(1) 1.  0 d
  O2    O2-   18 f 0.28823(7) 0.05384(7) 0.0105(2) 1.  0 d
  O3    O2-   18 f 0.16345(7) 0.10577(6) 0.0738(1) 1.  0 d
  N1    N3-   18 f 0.13201(9) 0.41185(8) 0.0784(2) 1.  4 d
  H1    H1+   18 f 0.290(1) 0.929(1) 0.071(3) 1.  0 d
  H2    H1+   18 f 0.398(1) 0.225(1) 0.979(3) 1.  0 d
  H3    H1+   18 f 0.148(1) 0.424(1) 0.186(3) 1.  0 d
  H4    H1+   18 f 0.672(1) 0.133(1) 0.973(3) 1.  0 d
  O4    O2-    3 b 0. 0. 0.5 1.  2 d
  H5    H1+   18 f -1. -1. -1. 0.3333  0 dum
_refine_ls_R_factor_all            0.018