#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008047.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_1008047
_chemical_name_systematic          'Iron vanadium oxide hydroxide *'
_chemical_formula_structural       'Fe V2 O6 H0.5'
_chemical_formula_sum              'H.5 Fe O6 V2'
_publ_section_title
;
Synthese et structure cristalline d'un nouvel oxyde mixte Fe V~2~ O~6~
H~0.5~. Relation avec la structure type Diaspore
;
loop_
_publ_author_name
  'Muller, J'
  'Joubert, J C'
  'Marezio, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    27
_journal_year                      1979
_journal_page_first                367
_journal_page_last                 382
_cell_length_a                     4.891(1)
_cell_length_b                     9.553(2)
_cell_length_c                     8.786(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       410.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe0    0.000
  V0     0.000
  O0     0.000
  H0     0.000
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
  Fe1   Fe0    4 a 0.1531(3) 0.1449(1) 0.0868(3) 0.5  0 d
  V1    V0     4 a 0.1531(3) 0.1449(1) 0.0868(3) 0.5  0 d
  V2    V0     4 a 0.1498(4) 0.1465(2) 0.7488(2) 0.5  0 d
  Fe2   Fe0    4 a 0.1498(4) 0.1465(2) 0.7488(2) 0.5  0 d
  V3    V0     4 a -0.1462(3) 0.0540(2) 0.4136(2) 1.  0 d
  O1    O0     4 a 0.028(1) 0.0063(5) 0.252(2) 1.  0 d
  O2    O0     4 a 0.039(1) 0.0164(5) 0.583(2) 1.  0 d
  O3    O0     4 a -0.030(1) 0.0260(5) 0.919(2) 1.  0 d
  O4    O0     4 a 0.180(1) -0.2727(6) 0.100(1) 1.  0 d
  O5    O0     4 a 0.157(1) -0.2304(5) 0.418(2) 1.  0 d
  O6    O0     4 a 0.147(2) -0.243(1) 0.745(2) 1.  0 d
  H1    H0     4 a 0.24(4) 0.32(2) 0.33(2) 0.5  0 d
_refine_ls_R_factor_all            0.024