data_global _chemical_name_mineral 'Scandium' loop_ _publ_author_name 'Saw C K' 'Beaudry B J' 'Stassis C' _journal_name_full 'Physical Review' _journal_volume B27 _journal_year 1983 _journal_page_first 7013 _journal_page_last 7017 _publ_section_title ; Location of deuterium in alpha-scandium ; _database_code_amcsd 0015237 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Sc' _cell_length_a 3.3088 _cell_length_b 3.3088 _cell_length_c 5.2680 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 49.948 _exptl_crystal_density_diffrn 2.989 _symmetry_space_group_name_H-M 'P 63/m m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' '-y,-x,z' 'y,x,-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x,x-y,z' '-x,-x+y,-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x+y,y,z' 'x-y,-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sc 0.33333 0.66667 0.25000 0.00861 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 0.00830 0.00830 0.00940 0.00415 0.00000 0.00000