data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Liferovich R P' 'Mitchell R H' _journal_name_full 'The Canadian Mineralogist' _journal_volume 44 _journal_year 2006 _journal_page_first 1089 _journal_page_last 1097 _publ_section_title ; Solid solutions of niobium in synthetic titanite Sample: NaNb1 ; _database_code_amcsd 0006098 _chemical_formula_sum '(Ca.9 Na.1) (Ti.9 Nb.1) Si O5' _cell_length_a 7.0815 _cell_length_b 8.7175 _cell_length_c 6.5750 _cell_angle_alpha 90 _cell_angle_beta 113.853 _cell_angle_gamma 90 _cell_volume 371.225 _exptl_crystal_density_diffrn 3.558 _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 CaX 0.25000 0.16850 0.00000 0.90000 0.01279 NaX 0.25000 0.16850 0.00000 0.10000 0.01279 TiY 0.50000 0.00000 0.50000 0.90000 0.00659 NbY 0.50000 0.00000 0.50000 0.10000 0.00659 Si 0.75000 0.18150 0.00000 1.00000 0.00456 O1 0.75000 0.07050 0.50000 1.00000 0.00697 O2 0.91020 0.06710 0.18120 1.00000 0.00697 O3 0.38280 0.21370 0.40010 1.00000 0.00697