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: Crystal II-7-21 ; _database_code_amcsd 0007329 _chemical_compound_source 'Pereval marble quarry, Sludyanka complex, south of Lake Baikal, Russia' _chemical_formula_sum 'V2.122 Ti.54 Cr.326 Fe.012 O5' _cell_length_a 10.0546 _cell_length_b 5.0603 _cell_length_c 7.0111 _cell_angle_alpha 90 _cell_angle_beta 110.845 _cell_angle_gamma 90 _cell_volume 333.371 _exptl_crystal_density_diffrn 4.614 _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 0.46000 0.00478 Ti4+1 0.00000 0.00000 0.00000 0.54000 0.00478 V3+2 -0.12770 -0.49833 -0.21575 0.83100 0.00824 Cr3+2 -0.12770 -0.49833 -0.21575 0.16300 0.00824 Fe3+2 -0.12770 -0.49833 -0.21575 0.00600 0.00824 O1 0.19284 0.15500 0.15200 1.00000 0.00910 O2 0.08118 -0.34310 -0.05671 1.00000 0.00680 O3 0.00000 0.19260 -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 0.00507 0.00406 0.00521 0.00083 0.00184 0.00068 Ti4+1 0.00507 0.00406 0.00521 0.00083 0.00184 0.00068 V3+2 0.00949 0.00824 0.00850 0.00165 0.00507 0.00200 Cr3+2 0.00949 0.00824 0.00850 0.00165 0.00507 0.00200 Fe3+2 0.00949 0.00824 0.00850 0.00165 0.00507 0.00200 O1 0.00680 0.00820 0.01020 -0.00020 0.00040 -0.00130 O2 0.00850 0.00500 0.00720 -0.00070 0.00330 -0.00100 O3 0.00780 0.00640 0.00680 0.00000 0.00320 0.00000