# generated using pymatgen data_Sc44Ru7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.69144587 _cell_length_b 14.69144587 _cell_length_c 14.69144587 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc44Ru7 _chemical_formula_sum 'Sc88 Ru14' _cell_volume 2242.22205523 _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 0.91336400 0.91336400 0.69840500 1.0 Sc Sc1 1 0.91336400 0.91336400 0.47486600 1.0 Sc Sc2 1 0.69840500 0.47486600 0.91336400 1.0 Sc Sc3 1 0.69840500 0.91336400 0.91336400 1.0 Sc Sc4 1 0.47486600 0.69840500 0.91336400 1.0 Sc Sc5 1 0.47486600 0.91336400 0.91336400 1.0 Sc Sc6 1 0.91336400 0.69840500 0.47486600 1.0 Sc Sc7 1 0.91336400 0.47486600 0.69840500 1.0 Sc Sc8 1 0.91336400 0.69840500 0.91336400 1.0 Sc Sc9 1 0.47486600 0.91336400 0.69840500 1.0 Sc Sc10 1 0.69840500 0.91336400 0.47486600 1.0 Sc Sc11 1 0.91336400 0.47486600 0.91336400 1.0 Sc Sc12 1 0.10758200 0.89241800 0.89241800 1.0 Sc Sc13 1 0.89241800 0.10758200 0.10758200 1.0 Sc Sc14 1 0.89241800 0.10758200 0.89241800 1.0 Sc Sc15 1 0.10758200 0.89241800 0.10758200 1.0 Sc Sc16 1 0.89241800 0.89241800 0.10758200 1.0 Sc Sc17 1 0.10758200 0.10758200 0.89241800 1.0 Sc Sc18 1 0.68832300 0.68832300 0.68832300 1.0 Sc Sc19 1 0.68832300 0.68832300 0.93503000 1.0 Sc Sc20 1 0.68832300 0.93503000 0.68832300 1.0 Sc Sc21 1 0.93503000 0.68832300 0.68832300 1.0 Sc Sc22 1 0.53539400 0.53539400 0.14267800 1.0 Sc Sc23 1 0.53539400 0.53539400 0.78653300 1.0 Sc Sc24 1 0.14267800 0.78653300 0.53539400 1.0 Sc Sc25 1 0.14267800 0.53539400 0.53539400 1.0 Sc Sc26 1 0.78653300 0.14267800 0.53539400 1.0 Sc Sc27 1 0.78653300 0.53539400 0.53539400 1.0 Sc Sc28 1 0.53539400 0.14267800 0.78653300 1.0 Sc Sc29 1 0.53539400 0.78653300 0.14267800 1.0 Sc Sc30 1 0.53539400 0.14267800 0.53539400 1.0 Sc Sc31 1 0.78653300 0.53539400 0.14267800 1.0 Sc Sc32 1 0.14267800 0.53539400 0.78653300 1.0 Sc Sc33 1 0.53539400 0.78653300 0.53539400 1.0 Sc Sc34 1 0.76359900 0.76359900 0.13058400 1.0 Sc Sc35 1 0.76359900 0.76359900 0.34221900 1.0 Sc Sc36 1 0.13058400 0.34221900 0.76359900 1.0 Sc Sc37 1 0.13058400 0.76359900 0.76359900 1.0 Sc Sc38 1 0.34221900 0.13058400 0.76359900 1.0 Sc Sc39 1 0.34221900 0.76359900 0.76359900 1.0 Sc Sc40 1 0.76359900 0.13058400 0.34221900 1.0 Sc Sc41 1 0.76359900 0.34221900 0.13058400 1.0 Sc Sc42 1 0.76359900 0.13058400 0.76359900 1.0 Sc Sc43 1 0.34221900 0.76359900 0.13058400 1.0 Sc Sc44 1 0.13058400 0.76359900 0.34221900 1.0 Sc Sc45 1 0.76359900 0.34221900 0.76359900 1.0 Sc Sc46 1 0.41219600 0.41219600 0.41219600 1.0 Sc Sc47 1 0.41219600 0.41219600 0.76341100 1.0 Sc Sc48 1 0.41219600 0.76341100 0.41219600 1.0 Sc Sc49 1 0.76341100 0.41219600 0.41219600 1.0 Sc Sc50 1 0.30697300 0.30697300 0.30697300 1.0 Sc Sc51 1 0.30697300 0.30697300 0.07908200 1.0 Sc Sc52 1 0.30697300 0.07908200 0.30697300 1.0 Sc Sc53 1 0.07908200 0.30697300 0.30697300 1.0 Sc Sc54 1 0.55861000 0.55861000 0.55861000 1.0 Sc Sc55 1 0.55861000 0.55861000 0.32417000 1.0 Sc Sc56 1 0.55861000 0.32417000 0.55861000 1.0 Sc Sc57 1 0.32417000 0.55861000 0.55861000 1.0 Sc Sc58 1 0.03785000 0.03785000 0.67583400 1.0 Sc Sc59 1 0.03785000 0.03785000 0.24846600 1.0 Sc Sc60 1 0.67583400 0.24846600 0.03785000 1.0 Sc Sc61 1 0.67583400 0.03785000 0.03785000 1.0 Sc Sc62 1 0.24846600 0.67583400 0.03785000 1.0 Sc Sc63 1 0.24846600 0.03785000 0.03785000 1.0 Sc Sc64 1 0.03785000 0.67583400 0.24846600 1.0 Sc Sc65 1 0.03785000 0.24846600 0.67583400 1.0 Sc Sc66 1 0.03785000 0.67583400 0.03785000 1.0 Sc Sc67 1 0.24846600 0.03785000 0.67583400 1.0 Sc Sc68 1 0.67583400 0.03785000 0.24846600 1.0 Sc Sc69 1 0.03785000 0.24846600 0.03785000 1.0 Sc Sc70 1 0.27069700 0.27069700 0.54820600 1.0 Sc Sc71 1 0.27069700 0.27069700 0.91040000 1.0 Sc Sc72 1 0.54820600 0.91040000 0.27069700 1.0 Sc Sc73 1 0.54820600 0.27069700 0.27069700 1.0 Sc Sc74 1 0.91040000 0.54820600 0.27069700 1.0 Sc Sc75 1 0.91040000 0.27069700 0.27069700 1.0 Sc Sc76 1 0.27069700 0.54820600 0.91040000 1.0 Sc Sc77 1 0.27069700 0.91040000 0.54820600 1.0 Sc Sc78 1 0.27069700 0.54820600 0.27069700 1.0 Sc Sc79 1 0.91040000 0.27069700 0.54820600 1.0 Sc Sc80 1 0.54820600 0.27069700 0.91040000 1.0 Sc Sc81 1 0.27069700 0.91040000 0.27069700 1.0 Sc Sc82 1 0.05809700 0.44190300 0.44190300 1.0 Sc Sc83 1 0.44190300 0.05809700 0.05809700 1.0 Sc Sc84 1 0.44190300 0.05809700 0.44190300 1.0 Sc Sc85 1 0.05809700 0.44190300 0.05809700 1.0 Sc Sc86 1 0.44190300 0.44190300 0.05809700 1.0 Sc Sc87 1 0.05809700 0.05809700 0.44190300 1.0 Ru Ru88 1 0.89981400 0.89981400 0.89981400 1.0 Ru Ru89 1 0.89981400 0.89981400 0.30055900 1.0 Ru Ru90 1 0.89981400 0.30055900 0.89981400 1.0 Ru Ru91 1 0.30055900 0.89981400 0.89981400 1.0 Ru Ru92 1 0.65941400 0.34058600 0.34058600 1.0 Ru Ru93 1 0.34058600 0.65941400 0.65941400 1.0 Ru Ru94 1 0.34058600 0.65941400 0.34058600 1.0 Ru Ru95 1 0.65941400 0.34058600 0.65941400 1.0 Ru Ru96 1 0.34058600 0.34058600 0.65941400 1.0 Ru Ru97 1 0.65941400 0.65941400 0.34058600 1.0 Ru Ru98 1 0.16787700 0.16787700 0.16787700 1.0 Ru Ru99 1 0.16787700 0.16787700 0.49636900 1.0 Ru Ru100 1 0.16787700 0.49636900 0.16787700 1.0 Ru Ru101 1 0.49636900 0.16787700 0.16787700 1.0