data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Troitzsch U' 'Ellis D J' 'Thompson J' 'Fitz-Gerald J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 11 _journal_year 1999 _journal_page_first 955 _journal_page_last 965 _publ_section_title ; Crystal structural changes in titanite along the join TiO-AlF Sample: AlF82 ; _database_code_amcsd 0006805 _chemical_formula_sum 'Ca (Al.819 Ti.181) Si O4.181 F.819' _cell_length_a 6.9580 _cell_length_b 8.5445 _cell_length_c 6.4612 _cell_angle_alpha 90 _cell_angle_beta 114.585 _cell_angle_gamma 90 _cell_volume 349.312 _exptl_crystal_density_diffrn 3.449 _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 0.16230 0.00000 1.00000 0.02368 Aloct 0.50000 0.00000 0.50000 0.81900 0.02786 Tioct 0.50000 0.00000 0.50000 0.18100 0.02786 Si 0.75000 0.18650 0.00000 1.00000 0.01836 O1 0.75000 0.06980 0.50000 0.18100 0.01203 F1 0.75000 0.06980 0.50000 0.81900 0.01203 O2 0.90280 0.06240 0.19010 1.00000 0.01203 O3 0.38450 0.20280 0.40490 1.00000 0.01203