data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Hawthorne F C' 'Groat L A' 'Raudsepp M' 'Ball N A' 'Kimata M' 'Spike F D' 'Gaba R' 'Halden N M' 'Lumpkin G R' 'Ewing R C' 'Greegor R B' 'Lytle F W' 'Ercit T S' 'Rossman G R' 'Wicks F J' 'Ramik R A' 'Sherriff B L' 'Fleet M E' 'McCammon C A' _journal_name_full 'American Mineralogist' _journal_volume 76 _journal_year 1991 _journal_page_first 370 _journal_page_last 396 _publ_section_title ; Alpha-decay damage in titanite sample M28658 natural from Maevatanana, Malagasy Republic ; _database_code_amcsd 0001353 _chemical_formula_sum 'Ca Ti Si O5' _cell_length_a 6.549 _cell_length_b 8.695 _cell_length_c 7.060 _cell_angle_alpha 90 _cell_angle_beta 113.87 _cell_angle_gamma 90 _cell_volume 367.635 _exptl_crystal_density_diffrn 3.542 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.00000 0.16770 0.75000 Ti 0.00000 0.50000 0.00000 Si 0.00000 0.18280 0.25000 O1 0.00000 0.57140 0.25000 O2 0.18550 0.06630 0.41020 O3 0.10250 0.28930 0.11850 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 Ca 0.00720 0.00710 0.02540 0.00000 -0.00050 0.00000 Ti 0.00470 0.00810 0.01780 -0.00020 0.00170 0.00450 Si 0.00420 0.00590 0.00700 0.00000 0.00190 0.00000 O1 0.01180 0.00830 0.00820 0.00000 0.00550 0.00000 O2 0.00570 0.00900 0.01100 0.00070 0.00200 0.00170 O3 0.00680 0.00880 0.00980 0.00010 0.00370 0.00080