# generated using pymatgen data_Ca21(Zn18Ni)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.30984469 _cell_length_b 15.30984469 _cell_length_c 15.30984469 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca21(Zn18Ni)2 _chemical_formula_sum 'Ca42 Zn72 Ni4' _cell_volume 2537.44920583 _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 Ca Ca0 1 0.79598200 0.06800600 0.06800600 1.0 Ca Ca1 1 0.39075600 0.99686400 0.61551600 1.0 Ca Ca2 1 0.84354500 0.84354500 0.46936600 1.0 Ca Ca3 1 0.84354500 0.46936600 0.84354500 1.0 Ca Ca4 1 0.99686400 0.61551600 0.99686400 1.0 Ca Ca5 1 0.75000000 0.75000000 0.75000000 1.0 Ca Ca6 1 0.84354500 0.84354500 0.84354500 1.0 Ca Ca7 1 0.18199400 0.18199400 0.18199400 1.0 Ca Ca8 1 0.06800600 0.06800600 0.06800600 1.0 Ca Ca9 1 0.99686400 0.39075600 0.99686400 1.0 Ca Ca10 1 0.25313600 0.85924400 0.25313600 1.0 Ca Ca11 1 0.63448400 0.25313600 0.25313600 1.0 Ca Ca12 1 0.40645500 0.78063400 0.40645500 1.0 Ca Ca13 1 0.61551600 0.99686400 0.39075600 1.0 Ca Ca14 1 0.85924400 0.25313600 0.63448400 1.0 Ca Ca15 1 0.99686400 0.99686400 0.39075600 1.0 Ca Ca16 1 0.18199400 0.45401800 0.18199400 1.0 Ca Ca17 1 0.06800600 0.06800600 0.79598200 1.0 Ca Ca18 1 0.45401800 0.18199400 0.18199400 1.0 Ca Ca19 1 0.25313600 0.63448400 0.85924400 1.0 Ca Ca20 1 0.99686400 0.99686400 0.61551600 1.0 Ca Ca21 1 0.63448400 0.25313600 0.85924400 1.0 Ca Ca22 1 0.85924400 0.63448400 0.25313600 1.0 Ca Ca23 1 0.78063400 0.40645500 0.40645500 1.0 Ca Ca24 1 0.40645500 0.40645500 0.78063400 1.0 Ca Ca25 1 0.40645500 0.40645500 0.40645500 1.0 Ca Ca26 1 0.46936600 0.84354500 0.84354500 1.0 Ca Ca27 1 0.39075600 0.99686400 0.99686400 1.0 Ca Ca28 1 0.39075600 0.61551600 0.99686400 1.0 Ca Ca29 1 0.25313600 0.63448400 0.25313600 1.0 Ca Ca30 1 0.99686400 0.61551600 0.39075600 1.0 Ca Ca31 1 0.18199400 0.18199400 0.45401800 1.0 Ca Ca32 1 0.50000000 0.50000000 0.50000000 1.0 Ca Ca33 1 0.25313600 0.25313600 0.85924400 1.0 Ca Ca34 1 0.99686400 0.39075600 0.61551600 1.0 Ca Ca35 1 0.61551600 0.99686400 0.99686400 1.0 Ca Ca36 1 0.61551600 0.39075600 0.99686400 1.0 Ca Ca37 1 0.25313600 0.25313600 0.63448400 1.0 Ca Ca38 1 0.63448400 0.85924400 0.25313600 1.0 Ca Ca39 1 0.85924400 0.25313600 0.25313600 1.0 Ca Ca40 1 0.06800600 0.79598200 0.06800600 1.0 Ca Ca41 1 0.25313600 0.85924400 0.63448400 1.0 Zn Zn42 1 0.99433200 0.39859400 0.20847900 1.0 Zn Zn43 1 0.85140600 0.25566800 0.04152100 1.0 Zn Zn44 1 0.73582500 0.08710300 0.73582500 1.0 Zn Zn45 1 0.04152100 0.85140600 0.85140600 1.0 Zn Zn46 1 0.73582500 0.08710300 0.44124600 1.0 Zn Zn47 1 0.85140600 0.85140600 0.25566800 1.0 Zn Zn48 1 0.80875400 0.16289700 0.51417500 1.0 Zn Zn49 1 0.99433200 0.20847900 0.39859400 1.0 Zn Zn50 1 0.61732200 0.61732200 0.96651900 1.0 Zn Zn51 1 0.73582500 0.73582500 0.44124600 1.0 Zn Zn52 1 0.04152100 0.25566800 0.85140600 1.0 Zn Zn53 1 0.51417500 0.80875400 0.51417500 1.0 Zn Zn54 1 0.08710300 0.73582500 0.73582500 1.0 Zn Zn55 1 0.45116400 0.28348100 0.63267800 1.0 Zn Zn56 1 0.85140600 0.04152100 0.25566800 1.0 Zn Zn57 1 0.45116400 0.63267800 0.28348100 1.0 Zn Zn58 1 0.08710300 0.44124600 0.73582500 1.0 Zn Zn59 1 0.96651900 0.79883600 0.61732200 1.0 Zn Zn60 1 0.51417500 0.16289700 0.51417500 1.0 Zn Zn61 1 0.63267800 0.45116400 0.63267800 1.0 Zn Zn62 1 0.25566800 0.85140600 0.85140600 1.0 Zn Zn63 1 0.08710300 0.73582500 0.44124600 1.0 Zn Zn64 1 0.20847900 0.39859400 0.39859400 1.0 Zn Zn65 1 0.28348100 0.63267800 0.63267800 1.0 Zn Zn66 1 0.63267800 0.63267800 0.45116400 1.0 Zn Zn67 1 0.73582500 0.73582500 0.08710300 1.0 Zn Zn68 1 0.39859400 0.39859400 0.99433200 1.0 Zn Zn69 1 0.44124600 0.73582500 0.73582500 1.0 Zn Zn70 1 0.63267800 0.45116400 0.28348100 1.0 Zn Zn71 1 0.61732200 0.79883600 0.96651900 1.0 Zn Zn72 1 0.51417500 0.51417500 0.16289700 1.0 Zn Zn73 1 0.96651900 0.61732200 0.61732200 1.0 Zn Zn74 1 0.51417500 0.80875400 0.16289700 1.0 Zn Zn75 1 0.61732200 0.79883600 0.61732200 1.0 Zn Zn76 1 0.04152100 0.85140600 0.25566800 1.0 Zn Zn77 1 0.61732200 0.96651900 0.61732200 1.0 Zn Zn78 1 0.80875400 0.51417500 0.51417500 1.0 Zn Zn79 1 0.51417500 0.51417500 0.80875400 1.0 Zn Zn80 1 0.39859400 0.20847900 0.99433200 1.0 Zn Zn81 1 0.80875400 0.51417500 0.16289700 1.0 Zn Zn82 1 0.39859400 0.20847900 0.39859400 1.0 Zn Zn83 1 0.73582500 0.44124600 0.73582500 1.0 Zn Zn84 1 0.28348100 0.63267800 0.45116400 1.0 Zn Zn85 1 0.61732200 0.61732200 0.79883600 1.0 Zn Zn86 1 0.39859400 0.39859400 0.20847900 1.0 Zn Zn87 1 0.73582500 0.44124600 0.08710300 1.0 Zn Zn88 1 0.16289700 0.51417500 0.80875400 1.0 Zn Zn89 1 0.99433200 0.39859400 0.39859400 1.0 Zn Zn90 1 0.61732200 0.96651900 0.79883600 1.0 Zn Zn91 1 0.25566800 0.85140600 0.04152100 1.0 Zn Zn92 1 0.79883600 0.61732200 0.96651900 1.0 Zn Zn93 1 0.85140600 0.25566800 0.85140600 1.0 Zn Zn94 1 0.20847900 0.99433200 0.39859400 1.0 Zn Zn95 1 0.45116400 0.63267800 0.63267800 1.0 Zn Zn96 1 0.16289700 0.80875400 0.51417500 1.0 Zn Zn97 1 0.51417500 0.16289700 0.80875400 1.0 Zn Zn98 1 0.39859400 0.99433200 0.20847900 1.0 Zn Zn99 1 0.96651900 0.61732200 0.79883600 1.0 Zn Zn100 1 0.28348100 0.45116400 0.63267800 1.0 Zn Zn101 1 0.39859400 0.99433200 0.39859400 1.0 Zn Zn102 1 0.79883600 0.61732200 0.61732200 1.0 Zn Zn103 1 0.44124600 0.08710300 0.73582500 1.0 Zn Zn104 1 0.63267800 0.28348100 0.45116400 1.0 Zn Zn105 1 0.79883600 0.96651900 0.61732200 1.0 Zn Zn106 1 0.63267800 0.28348100 0.63267800 1.0 Zn Zn107 1 0.85140600 0.85140600 0.04152100 1.0 Zn Zn108 1 0.25566800 0.04152100 0.85140600 1.0 Zn Zn109 1 0.85140600 0.04152100 0.85140600 1.0 Zn Zn110 1 0.20847900 0.39859400 0.99433200 1.0 Zn Zn111 1 0.16289700 0.51417500 0.51417500 1.0 Zn Zn112 1 0.63267800 0.63267800 0.28348100 1.0 Zn Zn113 1 0.44124600 0.73582500 0.08710300 1.0 Ni Ni114 1 0.12500000 0.62500000 0.62500000 1.0 Ni Ni115 1 0.62500000 0.62500000 0.12500000 1.0 Ni Ni116 1 0.62500000 0.62500000 0.62500000 1.0 Ni Ni117 1 0.62500000 0.12500000 0.62500000 1.0