data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Troitzsch U' 'Ellis D J' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 1162 _journal_page_last 1169 _publ_section_title ; The synthesis and crystal structure of CaAlFSiO4, the Al-F analog of titanite ; _database_code_amcsd 0002273 _chemical_formula_sum 'Ca Al Si F O4' _cell_length_a 6.9149 _cell_length_b 8.5064 _cell_length_c 6.4384 _cell_angle_alpha 90 _cell_angle_beta 114.684 _cell_angle_gamma 90 _cell_volume 344.108 _exptl_crystal_density_diffrn 3.439 _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_U_iso_or_equiv Ca 0.25000 0.16370 0.00000 0.01900 Al 0.50000 0.00000 0.50000 0.02216 Si 0.75000 0.18600 0.00000 0.01532 F1 0.75000 0.07090 0.50000 0.01456 O2 0.90310 0.06670 0.19040 0.01013 O3 0.38870 0.20110 0.40310 0.01001