data_1000083
_chemical_name_systematic
;
Oxovanadium(IV) hydrogenphosphate dihydrate - $-alpha
;
_chemical_formula_structural       '(V O) (H P O4) (H2 O)2'
_chemical_formula_sum              'H5 O7 P V'
_publ_section_title
;
Structure of vanadyl hydrogenphosphate dihydrate $-alpha-VO(HPO~4~)
2H~2~O solved from X-ray and neutron powder diffraction
;
loop_
_publ_author_name
  'Le Bail, A'
  'Ferey, G'
  'Amoros, P'
  'Beltran-Portier, D'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    26
_journal_year                      1989
_journal_page_first                419
_journal_page_last                 426
_cell_length_a                     7.613(5)
_cell_length_b                     7.431(5)
_cell_length_c                     9.482(7)
_cell_angle_alpha                  90
_cell_angle_beta                   95.44(8)
_cell_angle_gamma                  90
_cell_volume                       534.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V4+    4.000
  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
  V1    V4+    4 e 0.5248(2) 0.1463(2) 0.2572(2) 1.  0 d
  P1    P5+    4 e 0.2811(3) 0.1497(4) 0.5128(2) 1.  0 d
  O1    O2-    4 e 0.3062(5) 0.1384(6) 0.3510(4) 1.  0 d
  O2    O2-    4 e 0.3795(6) 0.3186(6) 0.5782(4) 1.  0 d
  O3    O2-    4 e 0.3282(7) 0.9728(6) 0.5991(4) 1.  0 d
  O4    O2-    4 e 0.0727(5) 0.1851(5) 0.5125(4) 1.  0 d
  O5    O2-    4 e 0.7171(5) 0.0911(5) 0.1265(4) 1.  2 d
  O6    O2-    4 e 0.5717(5) 0.1483(6) 0.7952(4) 1.  0 d
  O7    O2-    4 e 0.9762(7) 0.4174(6) 0.2709(5) 1.  2 d
  H1    H1+    4 ? -1. -1. -1. 5.  0 dum
_refine_ls_R_factor_all            0.041