data_global _amcsd_formula_title 'LiFe.82Sc.18Si2O6' 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: ScFe75 ; _database_code_amcsd 0011115 _chemical_formula_sum 'Li Fe.826 Sc.177 Si2 O6' _cell_length_a 9.686 _cell_length_b 8.718 _cell_length_c 5.308 _cell_angle_alpha 90 _cell_angle_beta 110.20 _cell_angle_gamma 90 _cell_volume 420.652 _exptl_crystal_density_diffrn 3.366 _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 0.26010 0.25000 1.00000 0.01810 Fe 0.00000 0.89785 0.25000 0.82600 0.00400 Sc 0.00000 0.89785 0.25000 0.17700 0.00400 Si 0.29663 0.08916 0.26702 1.00000 0.00440 O1 0.11660 0.08460 0.15050 1.00000 0.00590 O2 0.36710 0.25720 0.32810 1.00000 0.00970 O3 0.35560 -0.00020 0.05490 1.00000 0.01050