data_global _amcsd_formula_title 'CaTiOSiO4 - CaTiOGeO4 join' loop_ _publ_author_name 'Ellemann-Olesen R' 'Malcherek T' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 1325 _journal_page_last 1334 _publ_section_title ; A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4 Note: Titanite structure Sample: #20, CaTiO(Ge.20Si.80)O4 ; _database_code_amcsd 0003887 _chemical_formula_sum 'Ca Ti Ge.2 Si.799 O5' _cell_length_a 7.07182 _cell_length_b 8.74371 _cell_length_c 6.57304 _cell_angle_alpha 90 _cell_angle_beta 113.782 _cell_angle_gamma 90 _cell_volume 371.925 _exptl_crystal_density_diffrn 3.660 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-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 0.23150 0.41750 0.24760 1.00000 0.02400 Ti 0.50620 0.25300 0.74040 1.00000 0.02000 Ge 0.74600 0.43160 0.25770 0.20000 0.01000 Si 0.74600 0.43160 0.25770 0.79900 0.01000 O1 0.74900 0.31740 0.76730 1.00000 0.00900 O2A 0.90070 0.31600 0.45010 1.00000 0.00900 O2B 0.08400 0.19290 0.07140 1.00000 0.00900 O3A 0.38240 0.47360 0.64620 1.00000 0.00900 O3B 0.63810 0.04620 0.84490 1.00000 0.00900