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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007049.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
loop_
_publ_author_name
'Tordjman, I'
'Tranqui, D'
'Durif, A'
'Averbuch, M T'
_publ_section_title
;
Structure cristalline du metaphosphate de nickel-ammonium rhomboedrique
Ni N H₄ (P O₃)₃. Donnees cristallographique sur les
metaphosphates rhomboedriques du type MII N H₄ (P O₃)3 (MII =
Ni, Co, Mg)
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              242
_journal_page_last               246
_journal_volume                  91
_journal_year                    1968
_chemical_formula_structural     'Ni N H4 (P O3)3'
_chemical_formula_sum            'H4 N Ni O9 P3'
_chemical_name_systematic        'Nickel ammonium catena-phosphate'
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.13
_cell_length_b                   10.13
_cell_length_c                   7.098
_cell_volume                     630.8
_refine_ls_R_factor_all          0.12
_cod_original_sg_symbol_H-M      'R 3 2 H'
_cod_database_code               1007049
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
N3- -3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
