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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000113.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_1000113
loop_
_publ_author_name
'Amoros, P'
'Le Bail, A'
_publ_section_title
;
Synthesis and crystal structure of $-alpha-NH₄(VO₂)(HPO₄)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              283
_journal_page_last               291
_journal_paper_doi               10.1016/0022-4596(92)90035-T
_journal_volume                  97
_journal_year                    1992
_chemical_formula_structural     '(N H4) (V O2) (H P O4)'
_chemical_formula_sum            'H5 N O6 P V'
_chemical_name_systematic
;
Ammonium dioxovanadium hydrogenphosphate - $-alpha
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P -2a -2ab'
_symmetry_space_group_name_H-M   'P b 21 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.830(1)
_cell_length_b                   9.233(2)
_cell_length_c                   8.817(2)
_cell_volume                     556.0
_refine_ls_R_factor_all          0.037
_cod_database_code               1000113
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,y,-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
V1 V5+ 4 a 0.02856(4) 0. 0.51851(3) 1. 0 d
P1 P5+ 4 a 0.31578(7) 0.06376(7) 0.80033(5) 1. 0 d
N1 N3- 4 a 0.7796(4) 0.2582(3) 0.8059(3) 1. 4 d
O1 O2- 4 a 0.2944(2) 0.0538(2) 0.4470(2) 1. 0 d
O2 O2- 4 a 0.4845(2) 0.0085(2) 0.7000(2) 1. 0 d
O3 O2- 4 a 0.1256(2) 0.0763(3) 0.7077(2) 1. 0 d
O4 O2- 4 a 0.2842(3) 0.9486(2) 0.9282(2) 1. 0 d
O5 O2- 4 a 0.0320(4) 0.8288(3) 0.5418(3) 1. 0 d
O6 O2- 4 a 0.3712(3) 0.2026(2) 0.8785(2) 1. 0 d
H1 H1+ 4 a 0.650(9) 0.259(6) 0.808(7) 1. 0 d
H2 H1+ 4 a 0.824(9) 0.226(7) 0.908(7) 1. 0 d
H3 H1+ 4 a 0.836(9) 0.327(7) 0.781(7) 1. 0 d
H4 H1+ 4 a 0.793(9) 0.211(7) 0.722(7) 1. 0 d
H5 H1+ 4 a 0.241(9) 0.866(7) 0.912(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 5.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
