data_global _amcsd_formula_title 'Al2TiO5' loop_ _publ_author_name 'Morosin B' 'Lynch R' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 28 _journal_year 1972 _journal_page_first 1040 _journal_page_last 1046 _publ_section_title ; Structure studies on Al2TiO5 at room temperature and at 600 C _cod_database_code 1000060 ; _database_code_amcsd 0009433 _chemical_formula_sum '(Ti.999 Al2.001) O5' _cell_length_a 9.429 _cell_length_b 9.636 _cell_length_c 3.591 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 326.271 _exptl_crystal_density_diffrn 3.701 _symmetry_space_group_name_H-M 'B b m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' '-x,1/2+y,z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,-z' '1/2+x,1/2-y,1/2-z' 'x,y,-z' '1/2+x,y,1/2-z' '-x,-y,z' '1/2-x,-y,1/2+z' 'x,1/2-y,z' '1/2+x,1/2-y,1/2+z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti1 0.18540 0.25000 0.00000 0.33300 Al1 0.18540 0.25000 0.00000 0.66700 Ti2 0.13478 0.56150 0.00000 0.33300 Al2 0.13478 0.56150 0.00000 0.66700 O1 0.75770 0.25000 0.00000 1.00000 O2 0.04850 0.11670 0.00000 1.00000 O3 0.31250 0.07210 0.00000 1.00000 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 Ti1 0.00540 0.00520 0.00360 0.00050 0.00000 0.00000 Al1 0.00540 0.00520 0.00360 0.00050 0.00000 0.00000 Ti2 0.00380 0.00240 0.00260 0.00000 0.00000 0.00000 Al2 0.00380 0.00240 0.00260 0.00000 0.00000 0.00000 O1 0.00490 0.00490 0.00470 0.00000 0.00000 0.00000 O2 0.00390 0.00360 0.00950 -0.00060 0.00000 0.00000 O3 0.00500 0.00790 0.00380 0.00070 0.00000 0.00000