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: NaTa1 ; _database_code_amcsd 0009020 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Ca.9 Na.1) (Ti.9 Ta.1) Si O5' _cell_length_a 7.0826 _cell_length_b 8.7156 _cell_length_c 6.5767 _cell_angle_alpha 90 _cell_angle_beta 113.911 _cell_angle_gamma 90 _cell_volume 371.132 _exptl_crystal_density_diffrn 3.716 _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 0.16930 0.00000 0.90000 0.01811 Na 0.25000 0.16930 0.00000 0.10000 0.01811 Ti 0.50000 0.00000 0.50000 0.90000 0.01115 Ta 0.50000 0.00000 0.50000 0.10000 0.01115 Si 0.75000 0.18110 0.00000 1.00000 0.00760 O1 0.75000 0.06790 0.50000 1.00000 0.01001 O2 0.90880 0.06760 0.18000 1.00000 0.01001 O3 0.38530 0.21350 0.40510 1.00000 0.01001