#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007193.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_1007193
_chemical_name_systematic
;
Disodium tetraammonium cyclo-hexaphosphate dihydrate
;
_chemical_formula_structural       'Na2 (N H4)4 (P6 O18) (H2 O)2'
_chemical_formula_sum              'H20 N4 Na2 O20 P6'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XV.Structures of sodium
ammonium cyclo-hexaphosphate dihydrate and sodium rubidium cyclo-
hexaphosphate hexahydrate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                932
_journal_page_last                 936
_cell_length_a                     13.363(7)
_cell_length_b                     11.580(12)
_cell_length_c                     6.809(5)
_cell_angle_alpha                  90
_cell_angle_beta                   101.87(5)
_cell_angle_gamma                  90
_cell_volume                       1031.1
_cell_formula_units_Z              2
_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
  P5+    5.000
  Na1+   1.000
  N3-   -3.000
  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
  P1    P5+    4 e 0.34893(2) 0.46059(3) 0.17916(5) 1.  0 d
  P2    P5+    4 e 0.64252(2) 0.33170(3) 0.04981(5) 1.  0 d
  P3    P5+    4 e 0.48112(2) 0.25573(3) 0.25302(5) 1.  0 d
  Na1   Na1+   4 e 0.21742(4) 0.20204(5) 0.07810(8) 1.  0 d
  N1    N3-    4 e 0.3615(1) 0.3627(1) 0.6722(2) 1.  4 d
  N2    N3-    4 e 0.4228(1) 0.9419(1) 0.2449(2) 1.  4 d
  O1    O2-    4 e 0.19563(8) 0.01024(9) 0.1591(2) 1.  0 d
  O2    O2-    4 e 0.21796(8) 0.89388(9) 0.4819(2) 1.  0 d
  O3    O2-    4 e 0.40730(7) 0.55918(8) 0.0805(2) 1.  0 d
  O4    O2-    4 e 0.05342(7) 0.88645(8) 0.2186(2) 1.  0 d
  O5    O2-    4 e 0.30563(8) 0.74226(9) 0.0757(2) 1.  0 d
  O6    O2-    4 e 0.30041(8) 0.6299(1) 0.7528(2) 1.  0 d
  O7    O2-    4 e 0.03826(7) 0.23126(9) 0.5683(2) 1.  0 d
  O8    O2-    4 e 0.44628(8) 0.7746(1) 0.5604(2) 1.  0 d
  O9    O2-    4 e 0.39182(7) 0.18145(8) 0.1808(2) 1.  0 d
  O10   O2-    4 e 0.3760(1) -0.0035(1) 0.7902(2) 1.  2 d
  H1    H1+    4 e 0.338(2) 0.365(3) 0.807(5) 1.  0 d
  H2    H1+    4 e 0.428(2) 0.343(3) 0.685(5) 1.  0 d
  H3    H1+    4 e 0.319(2) 0.313(3) 0.593(5) 1.  0 d
  H4    H1+    4 e 0.154(3) 0.924(3) 0.898(5) 1.  0 d
  H5    H1+    4 e 0.069(2) 0.399(3) 0.139(5) 1.  0 d
  H6    H1+    4 e 0.479(2) 0.953(3) 0.225(5) 1.  0 d
  H7    H1+    4 e 0.113(2) 0.501(3) 0.237(5) 1.  0 d
  H8    H1+    4 e 0.384(2) 0.897(3) 0.175(5) 1.  0 d
  H9    H1+    4 e 0.178(3) 0.553(3) 0.718(5) 1.  0 d
  H10   H1+    4 e 0.157(3) 0.452(3) 0.812(5) 1.  0 d
_refine_ls_R_factor_all            0.023
_cod_database_code 1007193