#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007169.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_1007169
_chemical_name_systematic
;
Nickel diammonium tetrametaphosphate heptahydrate
;
_chemical_formula_structural       'Ni (N H4)2 P4 O12 (H2 O)7'
_chemical_formula_sum              'H22 N2 Ni O19 P4'
_publ_section_title
;
Structure cristalline du tetrametaphosphate de nickel ammonium
heptahydrate: Ni(N H~4~)~2~ P~4~ O~12~ 7 H~2~ O.
;
loop_
_publ_author_name
  'Jouini, A'
  'Dabbabi, M'
  'Durif, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    60
_journal_year                      1985
_journal_page_first                6
_journal_page_last                 12
_cell_length_a                     13.841(3)
_cell_length_b                     9.621(5)
_cell_length_c                     7.482(2)
_cell_angle_alpha                  98.05(4)
_cell_angle_beta                   97.25(4)
_cell_angle_gamma                  103.01(4)
_cell_volume                       948.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni2+   2.000
  P5+    5.000
  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
  Ni1   Ni2+   1 a 0. 0. 0. 1.  0 d
  Ni2   Ni2+   1 h 0.5 0.5 0.5 1.  0 d
  P1    P5+    2 i 0.0299(2) 0.2889(2) 0.8216(4) 1.  0 d
  P2    P5+    2 i 0.1457(2) 0.0823(3) 0.6985(4) 1.  0 d
  P3    P5+    2 i 0.2161(2) 0.5136(3) -0.0248(5) 1.  0 d
  P4    P5+    2 i 0.3213(2) 0.2803(4) 0.9415(5) 1.  0 d
  N1    N3-    2 i 0.1981(6) 0.468(1) 0.476(2) 1.  4 d
  N2    N3-    2 i 0.0170(8) 0.675(1) 0.673(3) 1.  4 d
  O1    O2-    2 i 0.9713(3) 0.1814(7) 0.915(1) 1.  0 d
  O2    O2-    2 i 0.0222(4) 0.6284(7) 0.287(1) 1.  0 d
  O3    O2-    2 i 0.0932(6) 0.2128(8) 0.690(1) 1.  0 d
  O4    O2-    2 i 0.1086(4) -0.0032(7) 0.839(1) 1.  0 d
  O5    O2-    2 i 0.1380(4) 0.0065(8) 0.508(1) 1.  0 d
  O6    O2-    2 i 0.2623(5) 0.1649(8) 0.763(1) 1.  0 d
  O7    O2-    2 i 0.2834(5) 0.2369(10) 0.108(1) 1.  0 d
  O8    O2-    2 i 0.4295(4) 0.3027(8) 0.935(1) 1.  0 d
  O9    O2-    2 i 0.2899(4) 0.4241(8) 0.897(1) 1.  0 d
  O10   O2-    2 i 0.1969(5) 0.6034(9) 0.837(1) 1.  0 d
  O11   O2-    2 i 0.2564(4) 0.5846(1) 0.164(1) 1.  0 d
  O12   O2-    2 i 0.1172(5) 0.3931(3) 0.979(1) 1.  0 d
  O13   O2-    2 i 0.3595(6) 0.3594(12) 0.461(1) 1.  2 d
  O14   O2-    2 i 0.4531(4) 0.6232(9) 0.315(1) 1.  2 d
  O15   O2-    2 i 0.4600(4) 0.6276(9) 0.707(1) 1.  2 d
  O16   O2-    2 i 0.1058(4) 0.1267(7) 0.213(1) 1.  2 d
  O17   O2-    2 i 0.248(2) 0.875(4) 0.250(11) 1.  2 d
  O18   O2-    2 i 0.416(1) 0.055(2) 0.459(8) 1.  2 d
  O19   O2-    2 i 0.341(2) 0.826(4) 0.703(10) 1.  2 d
  H1    H1+    2 i -1. -1. -1. 22.  0 dum
_refine_ls_R_factor_all            0.056
_cod_database_code 1007169