data_global
_chemical_name_mineral 'Berdesinskiite'
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: III-7-22
;
_database_code_amcsd 0007330
_chemical_compound_source 'Pereval marble quarry, Sludyanka complex, south of Lake Baikal, Russia'
_chemical_formula_sum 'V1.622 Ti.758 Cr.61 Al.006 Mg.004 O5'
_cell_length_a 10.033
_cell_length_b 5.039
_cell_length_c 6.988
_cell_angle_alpha 90
_cell_angle_beta 111.50
_cell_angle_gamma 90
_cell_volume 328.705
_exptl_crystal_density_diffrn      4.666
_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   0.24200   0.00550
Ti4+1   0.00000   0.00000   0.00000   0.75800   0.00550
V3+2  -0.12929  -0.50103  -0.21777   0.69000   0.00920
Cr3+2  -0.12929  -0.50103  -0.21777   0.30500   0.00920
Al2  -0.12929  -0.50103  -0.21777   0.00300   0.00920
Mg2  -0.12929  -0.50103  -0.21777   0.00200   0.00920
O1   0.19176   0.15520   0.15440   1.00000   0.01010
O2   0.08130  -0.34460  -0.05590   1.00000   0.00810
O3   0.00000   0.19360  -0.25000   1.00000   0.00890
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 0.00560 0.00630 0.00470 -0.00038 0.00190 -0.00018
Ti4+1 0.00560 0.00630 0.00470 -0.00038 0.00190 -0.00018
V3+2 0.01030 0.01040 0.00790 -0.00078 0.00450 -0.00129
Cr3+2 0.01030 0.01040 0.00790 -0.00078 0.00450 -0.00129
Al2 0.01030 0.01040 0.00790 -0.00078 0.00450 -0.00129
Mg2 0.01030 0.01040 0.00790 -0.00078 0.00450 -0.00129
O1 0.00890 0.01030 0.00990 0.00090 0.00220 0.00060
O2 0.00910 0.00830 0.00730 -0.00120 0.00330 -0.00080
O3 0.01100 0.01020 0.00650 0.00000 0.00420 0.00000