data_global _amcsd_formula_title 'SnxPt4SnySb12-y' loop_ _publ_author_name 'Liang Y' 'Borrmann H' 'Baenitz M' 'Schnelle W' 'Budnyk S' 'Zhao J T' 'Grin Y' _journal_name_full 'Inorganic Chemistry' _journal_volume 47 _journal_year 2008 _journal_page_first 9489 _journal_page_last 9496 _publ_section_title ; SnxPt4SnySb12-y: A skutterudite with covalently bonded filler ; _database_code_amcsd 0017604 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Pt Sb1.347 Sn1.821' _cell_length_a 9.3887 _cell_length_b 9.3887 _cell_length_c 9.3887 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 827.592 _exptl_crystal_density_diffrn 9.234 _symmetry_space_group_name_H-M 'I m 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'z,x,-y' '1/2+z,1/2+x,1/2-y' 'z,-x,y' '1/2+z,1/2-x,1/2+y' '-z,x,y' '1/2-z,1/2+x,1/2+y' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' 'y,-z,-x' '1/2+y,1/2-z,1/2-x' '-y,-z,x' '1/2-y,1/2-z,1/2+x' '-y,z,-x' '1/2-y,1/2+z,1/2-x' 'y,z,x' '1/2+y,1/2+z,1/2+x' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' '-z,-x,y' '1/2-z,1/2-x,1/2+y' '-z,x,-y' '1/2-z,1/2+x,1/2-y' 'z,-x,-y' '1/2+z,1/2-x,1/2-y' 'z,x,y' '1/2+z,1/2+x,1/2+y' '-y,z,x' '1/2-y,1/2+z,1/2+x' 'y,z,-x' '1/2+y,1/2+z,1/2-x' 'y,-z,x' '1/2+y,1/2-z,1/2+x' '-y,-z,-x' '1/2-y,1/2-z,1/2-x' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,z' '1/2-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 Pt 0.25000 0.25000 0.25000 1.00000 0.00686 Sb 0.35450 0.00000 0.15801 0.44900 0.00987 Sn1 0.33395 0.00000 0.15284 0.53100 0.00905 Sn2 0.07600 0.02100 0.07600 0.03800 0.03200 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 Pt 0.00686 0.00686 0.00686 0.00152 0.00152 0.00152 Sb 0.01250 0.00680 0.01030 0.00000 0.00210 0.00000 Sn1 0.01310 0.00570 0.00830 0.00000 0.00063 0.00000 Sn2 0.02900 0.03800 0.03000 -0.01200 -0.01000 -0.00700