#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'TiO2-B' _cell_length_a 12.30336 _cell_length_b 3.76338 _cell_length_c 6.62514 _cell_angle_alpha 90 _cell_angle_beta 106.93065 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Ti1 1.0 0.19471 0 0.28353 Biso 1.000 Ti Ti2 1.0 0.10016 0 0.71083 Biso 1.000 Ti O1 1.0 0.13290 0 0.00414 Biso 1.000 O O2 1.0 0.26363 0 0.65303 Biso 1.000 O O3 1.0 0.05847 0 0.37012 Biso 1.000 O O4 1.0 0.36174 0 0.29335 Biso 1.000 O