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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007049.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_1007049
_chemical_name_systematic          'Nickel ammonium catena-phosphate'
_chemical_formula_structural       'Ni N H4 (P O3)3'
_chemical_formula_sum              'H4 N Ni O9 P3'
_publ_section_title
;
Structure cristalline du metaphosphate de nickel-ammonium rhomboedrique
Ni N H~4~ (P O~3~)~3~. Donnees cristallographique sur les
metaphosphates rhomboedriques du type M^II^ N H~4~ (P O~3~)3 (M^II^ =
Ni, Co, Mg)
;
loop_
_publ_author_name
  'Tordjman, I'
  'Tranqui, D'
  'Durif, A'
  'Averbuch, M T'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    91
_journal_year                      1968
_journal_page_first                242
_journal_page_last                 246
_cell_length_a                     10.13
_cell_length_b                     10.13
_cell_length_c                     7.098
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       630.8
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'R 3 2 H'
_symmetry_Int_Tables_number        155
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  'x-y,-y,-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+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni2+   2.000
  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
  Ni1   Ni2+   3 a 0. 0. 0. 1.  0 d
  N1    N3-    3 b 0. 0. 0.5 1.  4 d
  P1    P5+    9 e 0.43 0. 0.5 1.  0 d
  O1    O2-   18 f 0.189 0.094 0.173 1.  0 d
  O2    O2-    9 d 0.355 0. 0. 1.  0 d
  H1    H1+   18 f -1. -1. -1. 0.67  0 dum
_refine_ls_R_factor_all            0.12