data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Liferovich R P' 'Mitchell R H' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 33 _journal_year 2006 _journal_page_first 73 _journal_page_last 83 _publ_section_title ; Tantalum-bearing titanite: synthesis and crystal structure data Sample: AlTa1 ; _database_code_amcsd 0009022 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca (Ti.8 Ta.1 Al.1) Si O5' _cell_length_a 7.0547 _cell_length_b 8.7121 _cell_length_c 6.5629 _cell_angle_alpha 90 _cell_angle_beta 113.750 _cell_angle_gamma 90 _cell_volume 369.204 _exptl_crystal_density_diffrn 3.729 _symmetry_space_group_name_H-M 'A 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,-y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '-x,1/2-y,1/2-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 Ca 0.25000 0.16900 0.00000 1.00000 0.01900 Ti 0.50000 0.00000 0.50000 0.80000 0.00823 Ta 0.50000 0.00000 0.50000 0.10000 0.00823 Al 0.50000 0.00000 0.50000 0.10000 0.00823 Si 0.75000 0.18070 0.00000 1.00000 0.00950 O1 0.75000 0.06760 0.50000 1.00000 0.01102 O2 0.90800 0.06580 0.18140 1.00000 0.01102 O3 0.38470 0.21260 0.40410 1.00000 0.01102