data_global
_chemical_name_mineral 'Oxyvanite'
loop_
_publ_author_name
'Armbruster T'
'Galuskin E V'
'Reznitsky L Z'
'Sklyarov E V'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 21 
_journal_year 2009
_journal_page_first 885
_journal_page_last 891
_publ_section_title
;
 X-ray structural investigation of the oxyvanite (V3O5) - berdesinskiite (V2TiO5)
 series: V4+ substituting for octahedrally coordinated Ti4+
 Sample: Crystal I-2-7
;
_database_code_amcsd 0007328
_chemical_compound_source 'Pereval marble quarry, Sludyanka complex, south of Lake Baikal, Russia'
_chemical_formula_sum 'V2.263 Ti.407 Cr.328 O5'
_cell_length_a 10.0299
_cell_length_b 5.0505
_cell_length_c 6.999
_cell_angle_alpha 90
_cell_angle_beta 111.13
_cell_angle_gamma 90
_cell_volume 330.704
_exptl_crystal_density_diffrn      4.656
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
V4+1   0.00000   0.00000   0.00000   0.59300   0.00557
Ti4+1   0.00000   0.00000   0.00000   0.40700   0.00557
V3+2  -0.12871  -0.50005  -0.21740   0.83500   0.00847
Cr3+2  -0.12871  -0.50005  -0.21740   0.16400   0.00847
O1   0.19284   0.15440   0.15360   1.00000   0.01020
O2   0.08080  -0.34340  -0.05700   1.00000   0.00740
O3   0.00000   0.19310  -0.25000   1.00000   0.00690
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
V4+1 0.00700 0.00420 0.00645 0.00085 0.00368 0.00075
Ti4+1 0.00700 0.00420 0.00645 0.00085 0.00368 0.00075
V3+2 0.01035 0.00806 0.00930 0.00140 0.00630 0.00182
Cr3+2 0.01035 0.00806 0.00930 0.00140 0.00630 0.00182
O1 0.00900 0.00860 0.01210 -0.00080 0.00270 -0.00120
O2 0.01000 0.00580 0.00760 -0.00100 0.00480 -0.00160
O3 0.00940 0.00500 0.00800 0.00000 0.00510 0.00000