data_global _chemical_name_mineral 'Thortveitite' loop_ _publ_author_name 'Bianchi R' 'Pilati T' 'Diella V' 'Gamaccioli C M' 'Mannucci G' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 601 _journal_page_last 607 _publ_section_title ; A re-examination of thortveitite Sample 1 from Iveland ; _database_code_amcsd 0001160 _chemical_formula_sum '(Sc1.12 Y.88) (Si1.96 Al.04) O7' _cell_length_a 6.650 _cell_length_b 8.616 _cell_length_c 4.686 _cell_angle_alpha 90 _cell_angle_beta 102.20 _cell_angle_gamma 90 _cell_volume 262.427 _exptl_crystal_density_diffrn 3.755 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-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 _atom_site_occupancy Sc 0.00000 0.30503 0.50000 0.56000 Y 0.00000 0.30503 0.50000 0.44000 Si 0.22108 0.00000 -0.08762 0.98000 Al 0.22108 0.00000 -0.08762 0.02000 O1 0.00000 0.00000 0.00000 1.00000 O2 0.38654 0.00000 0.22171 1.00000 O3 0.23655 0.15499 -0.28174 1.00000 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 Sc 0.00740 0.00820 0.00820 0.00000 0.00030 0.00000 Y 0.00740 0.00820 0.00820 0.00000 0.00030 0.00000 Si 0.00790 0.00860 0.00560 0.00000 -0.00070 0.00000 Al 0.00790 0.00860 0.00560 0.00000 -0.00070 0.00000 O1 0.00750 0.07770 0.04260 0.00000 0.00830 0.00000 O2 0.00950 0.01060 0.00620 0.00000 -0.00160 0.00000 O3 0.02620 0.00860 0.00950 0.00230 0.00220 0.00210