#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001731.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_1001731
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
(N H4)2 (V O) (V P) O7, a layered structure comprising tetrahedral VP
O7 groups
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              2668
_journal_page_last               2670
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     '(N H4)2 (V O) (V P O7)'
_chemical_formula_sum            'H8 N2 O8 P V2'
_chemical_name_systematic
;
Diammonium oxovanadium(IV) vanadophosphate(V)
;
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      100
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6233(6)
_cell_length_b                   8.6233(6)
_cell_length_c                   5.6384(7)
_cell_volume                     419.3
_refine_ls_R_factor_all          0.046
_cod_database_code               1001731
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,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
P1 P5+ 4 c 0.36969(4) 0.13031(4) 0.06353 0.51(1) 0 d
V1 V5+ 4 c 0.36969(4) 0.13031(4) 0.06353 0.49(1) 0 d
V2 V4+ 2 a 0. 0. 0.0593(4) 1. 0 d
O1 O2- 2 a 0.5 0.5 0.3436(9) 1. 0 d
O2 O2- 4 c 0.3699(3) 0.1301(3) 0.3440(6) 1. 0 d
O3 O2- 8 d 0.7019(2) 0.4169(3) -0.0402(5) 1. 0 d
O4 O2- 2 b 0.5 0. -0.035(1) 1. 0 d
N1 N3- 4 c 0.1701(3) 0.3299(3) 0.585(1) 1. 4 d
H1 H1+ 8 d -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
V5+ 5.000
V4+ 4.000
O2- -2.000
N3- -3.000
H1+ 1.000
