# generated using pymatgen data_Sc44Ir7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.66711291 _cell_length_b 14.66711291 _cell_length_c 14.66711291 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc44Ir7 _chemical_formula_sum 'Sc88 Ir14' _cell_volume 2231.09934186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.05641200 0.05641200 0.83076500 1.0 Sc Sc1 1 0.05641200 0.83076500 0.05641200 1.0 Sc Sc2 1 0.83076500 0.05641200 0.05641200 1.0 Sc Sc3 1 0.05641200 0.05641200 0.05641200 1.0 Sc Sc4 1 0.30808600 0.30808600 0.07574200 1.0 Sc Sc5 1 0.30808600 0.07574200 0.30808600 1.0 Sc Sc6 1 0.07574200 0.30808600 0.30808600 1.0 Sc Sc7 1 0.30808600 0.30808600 0.30808600 1.0 Sc Sc8 1 0.16212200 0.16212200 0.51363500 1.0 Sc Sc9 1 0.16212200 0.51363500 0.16212200 1.0 Sc Sc10 1 0.51363500 0.16212200 0.16212200 1.0 Sc Sc11 1 0.16212200 0.16212200 0.16212200 1.0 Sc Sc12 1 0.44014100 0.44014100 0.67957600 1.0 Sc Sc13 1 0.44014100 0.67957600 0.44014100 1.0 Sc Sc14 1 0.67957600 0.44014100 0.44014100 1.0 Sc Sc15 1 0.44014100 0.44014100 0.44014100 1.0 Sc Sc16 1 0.19051500 0.19051500 0.80948500 1.0 Sc Sc17 1 0.80948500 0.19051500 0.80948500 1.0 Sc Sc18 1 0.19051500 0.80948500 0.80948500 1.0 Sc Sc19 1 0.80948500 0.80948500 0.19051500 1.0 Sc Sc20 1 0.19051500 0.80948500 0.19051500 1.0 Sc Sc21 1 0.80948500 0.19051500 0.19051500 1.0 Sc Sc22 1 0.85618400 0.85618400 0.64381600 1.0 Sc Sc23 1 0.64381600 0.85618400 0.64381600 1.0 Sc Sc24 1 0.85618400 0.64381600 0.64381600 1.0 Sc Sc25 1 0.64381600 0.64381600 0.85618400 1.0 Sc Sc26 1 0.85618400 0.64381600 0.85618400 1.0 Sc Sc27 1 0.64381600 0.85618400 0.85618400 1.0 Sc Sc28 1 0.02104400 0.29912500 0.65878700 1.0 Sc Sc29 1 0.02104400 0.02104400 0.65878700 1.0 Sc Sc30 1 0.29912500 0.02104400 0.65878700 1.0 Sc Sc31 1 0.02104400 0.65878700 0.29912500 1.0 Sc Sc32 1 0.29912500 0.65878700 0.02104400 1.0 Sc Sc33 1 0.02104400 0.65878700 0.02104400 1.0 Sc Sc34 1 0.65878700 0.02104400 0.02104400 1.0 Sc Sc35 1 0.65878700 0.29912500 0.02104400 1.0 Sc Sc36 1 0.65878700 0.02104400 0.29912500 1.0 Sc Sc37 1 0.29912500 0.02104400 0.02104400 1.0 Sc Sc38 1 0.02104400 0.02104400 0.29912500 1.0 Sc Sc39 1 0.02104400 0.29912500 0.02104400 1.0 Sc Sc40 1 0.28604900 0.53591200 0.89199000 1.0 Sc Sc41 1 0.28604900 0.28604900 0.89199000 1.0 Sc Sc42 1 0.53591200 0.28604900 0.89199000 1.0 Sc Sc43 1 0.28604900 0.89199000 0.53591200 1.0 Sc Sc44 1 0.53591200 0.89199000 0.28604900 1.0 Sc Sc45 1 0.28604900 0.89199000 0.28604900 1.0 Sc Sc46 1 0.89199000 0.28604900 0.28604900 1.0 Sc Sc47 1 0.89199000 0.53591200 0.28604900 1.0 Sc Sc48 1 0.89199000 0.28604900 0.53591200 1.0 Sc Sc49 1 0.53591200 0.28604900 0.28604900 1.0 Sc Sc50 1 0.28604900 0.28604900 0.53591200 1.0 Sc Sc51 1 0.28604900 0.53591200 0.28604900 1.0 Sc Sc52 1 0.66315200 0.44837900 0.22531800 1.0 Sc Sc53 1 0.66315200 0.66315200 0.22531800 1.0 Sc Sc54 1 0.44837900 0.66315200 0.22531800 1.0 Sc Sc55 1 0.66315200 0.22531800 0.44837900 1.0 Sc Sc56 1 0.44837900 0.22531800 0.66315200 1.0 Sc Sc57 1 0.66315200 0.22531800 0.66315200 1.0 Sc Sc58 1 0.22531800 0.66315200 0.66315200 1.0 Sc Sc59 1 0.22531800 0.44837900 0.66315200 1.0 Sc Sc60 1 0.22531800 0.66315200 0.44837900 1.0 Sc Sc61 1 0.44837900 0.66315200 0.66315200 1.0 Sc Sc62 1 0.66315200 0.66315200 0.44837900 1.0 Sc Sc63 1 0.66315200 0.44837900 0.66315200 1.0 Sc Sc64 1 0.51497200 0.87897300 0.09108400 1.0 Sc Sc65 1 0.51497200 0.51497200 0.09108400 1.0 Sc Sc66 1 0.87897300 0.51497200 0.09108400 1.0 Sc Sc67 1 0.51497200 0.09108400 0.87897300 1.0 Sc Sc68 1 0.87897300 0.09108400 0.51497200 1.0 Sc Sc69 1 0.51497200 0.09108400 0.51497200 1.0 Sc Sc70 1 0.09108400 0.51497200 0.51497200 1.0 Sc Sc71 1 0.09108400 0.87897300 0.51497200 1.0 Sc Sc72 1 0.09108400 0.51497200 0.87897300 1.0 Sc Sc73 1 0.87897300 0.51497200 0.51497200 1.0 Sc Sc74 1 0.51497200 0.51497200 0.87897300 1.0 Sc Sc75 1 0.51497200 0.87897300 0.51497200 1.0 Sc Sc76 1 0.78796500 0.99755500 0.42651500 1.0 Sc Sc77 1 0.78796500 0.78796500 0.42651500 1.0 Sc Sc78 1 0.99755500 0.78796500 0.42651500 1.0 Sc Sc79 1 0.78796500 0.42651500 0.99755500 1.0 Sc Sc80 1 0.99755500 0.42651500 0.78796500 1.0 Sc Sc81 1 0.78796500 0.42651500 0.78796500 1.0 Sc Sc82 1 0.42651500 0.78796500 0.78796500 1.0 Sc Sc83 1 0.42651500 0.99755500 0.78796500 1.0 Sc Sc84 1 0.42651500 0.78796500 0.99755500 1.0 Sc Sc85 1 0.99755500 0.78796500 0.78796500 1.0 Sc Sc86 1 0.78796500 0.78796500 0.99755500 1.0 Sc Sc87 1 0.78796500 0.99755500 0.78796500 1.0 Ir Ir88 1 0.91866100 0.91866100 0.24401700 1.0 Ir Ir89 1 0.91866100 0.24401700 0.91866100 1.0 Ir Ir90 1 0.24401700 0.91866100 0.91866100 1.0 Ir Ir91 1 0.91866100 0.91866100 0.91866100 1.0 Ir Ir92 1 0.65098800 0.65098800 0.04703600 1.0 Ir Ir93 1 0.65098800 0.04703600 0.65098800 1.0 Ir Ir94 1 0.04703600 0.65098800 0.65098800 1.0 Ir Ir95 1 0.65098800 0.65098800 0.65098800 1.0 Ir Ir96 1 0.40940700 0.40940700 0.09059300 1.0 Ir Ir97 1 0.09059300 0.40940700 0.09059300 1.0 Ir Ir98 1 0.40940700 0.09059300 0.09059300 1.0 Ir Ir99 1 0.09059300 0.09059300 0.40940700 1.0 Ir Ir100 1 0.40940700 0.09059300 0.40940700 1.0 Ir Ir101 1 0.09059300 0.40940700 0.40940700 1.0