data_global _amcsd_formula_title 'LiFe.74Sc.26Si2O6' loop_ _publ_author_name 'Redhammer G J' 'Roth G' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 219 _journal_year 2004 _journal_page_first 278 _journal_page_last 294 _publ_section_title ; Structural variation and crystal chemistry of LiMe3+Si2O6 clinopyroxenes Me3+ = Al, Ga, Cr, V, Fe, Sc, and In Sample: ScFe70 Note: y(O3) changed to match reported bond lengths ; _database_code_amcsd 0011116 _chemical_formula_sum 'Li (Fe.739 Sc.261) Si2 O6' _cell_length_a 9.704 _cell_length_b 8.737 _cell_length_c 5.312 _cell_angle_alpha 90 _cell_angle_beta 110.20 _cell_angle_gamma 90 _cell_volume 422.671 _exptl_crystal_density_diffrn 3.333 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Li 0.00000 0.26000 0.25000 1.00000 0.01900 Fe 0.00000 0.89764 0.25000 0.73900 0.00380 Sc 0.00000 0.89764 0.25000 0.26100 0.00380 Si 0.29677 0.08900 0.26763 1.00000 0.00450 O1 0.11710 0.08450 0.15070 1.00000 0.00620 O2 0.36730 0.25650 0.32940 1.00000 0.00990 O3 0.35540 0.00060 0.05480 1.00000 0.01080