#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000084.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_1000084
_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                     7.61(1)
_cell_length_b                     7.42(1)
_cell_length_c                     9.47(1)
_cell_angle_alpha                  90
_cell_angle_beta                   95.4(1)
_cell_angle_gamma                  90
_cell_volume                       532.4
_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 0.269(2) 0.154(2) 0.510(2) 1.  0 d
  O1    O2-    4 e 0.301(2) 0.139(2) 0.354(2) 1.  0 d
  O2    O2-    4 e 0.386(2) 0.313(2) 0.575(2) 1.  0 d
  O3    O2-    4 e 0.328(2) 0.981(2) 0.588(2) 1.  0 d
  O4    O2-    4 e 0.068(2) 0.192(2) 0.517(2) 1.  0 d
  O5    O2-    4 e 0.717(2) 0.084(2) 0.124(2) 1.  2 d
  O6    O2-    4 e 0.580(2) 0.133(2) 0.794(2) 1.  0 d
  O7    O2-    4 e 0.967(2) 0.406(2) 0.264(2) 1.  2 d
  H1    H1+    4 e 0.957(3) 0.338(3) 0.341(2) 1.  0 d
  H2    H1+    4 e 0.869(3) 0.471(3) 0.244(3) 1.  0 d
  H3    H1+    4 e 0.691(4) 0.037(4) 0.038(2) 1.  0 d
  H4    H1+    4 e 0.821(3) 0.025(3) 0.157(2) 1.  0 d
  H5    H1+    4 e 0.030(3) 0.169(3) 0.600(2) 1.  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1000084