#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic
;
Ammonium dioxovanadium hydrogenphosphate - $-alpha
;
_chemical_formula_structural       '(N H4) (V O2) (H P O4)'
_chemical_formula_sum              'H5 N O6 P V'
_publ_section_title
;
Synthesis and crystal structure of $-alpha-NH~4~(VO~2~)(HPO~4~)
;
loop_
_publ_author_name
  'Amoros, P'
  'Le Bail, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    97
_journal_year                      1992
_journal_page_first                283
_journal_page_last                 291
_cell_length_a                     6.830(1)
_cell_length_b                     9.233(2)
_cell_length_c                     8.817(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       556.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b 21 a'
_symmetry_Int_Tables_number        29
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  V5+    5.000
  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
  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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  V1    0.0091(1) .0000(1) 0.0001(1) 0.0191(1) 0.0008(1) 0.0120(1)
  P1    0.0117(2) -0.0007(2) .0000(1) 0.0160(2) -0.0013(2) 0.0109(1)
  N1    0.0257(9) -0.0051(8) 0.0033(7) 0.0263(9) -0.0039(7) 0.0219(8)
  O1    0.0108(4) 0.0002(5) 0.0003(4) 0.0304(8) 0.0042(6) 0.0151(5)
  O2    0.0149(5) 0.0056(6) 0.0010(4) 0.0279(7) -0.0007(7) 0.0130(4)
  O3    0.0128(5) 0.0041(6) -0.0015(4) 0.0420(9) -0.0053(7) 0.0163(5)
  O4    0.0316(9) -0.0099(7) 0.0007(6) 0.0242(7) 0.0042(6) 0.0180(6)
  O5    0.0322(9) 0.0037(7) 0.0010(7) 0.0214(7) 0.0063(7) 0.0302(9)
  O6    0.0235(7) .0000(5) -0.0029(6) 0.0167(6) -0.0043(5) 0.0229(7)
_refine_ls_R_factor_all            0.037
_cod_database_code 1000113
_journal_paper_doi 10.1016/0022-4596(92)90035-T