# generated using pymatgen data_Ti3Zn22 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.52731300 _cell_length_b 11.52731300 _cell_length_c 11.46028800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Zn22 _chemical_formula_sum 'Ti12 Zn88' _cell_volume 1522.83097884 _cell_formula_units_Z 4 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 Ti Ti0 1 0.08928700 0.34435700 0.00000000 1.0 Ti Ti1 1 0.91071300 0.65564300 0.00000000 1.0 Ti Ti2 1 0.34435700 0.91071300 0.50000000 1.0 Ti Ti3 1 0.58928700 0.15564300 0.00000000 1.0 Ti Ti4 1 0.65564300 0.08928700 0.50000000 1.0 Ti Ti5 1 0.41071300 0.84435700 0.00000000 1.0 Ti Ti6 1 0.84435700 0.58928700 0.50000000 1.0 Ti Ti7 1 0.15564300 0.41071300 0.50000000 1.0 Ti Ti8 1 0.00000000 0.00000000 0.25000000 1.0 Ti Ti9 1 0.00000000 0.00000000 0.75000000 1.0 Ti Ti10 1 0.50000000 0.50000000 0.75000000 1.0 Ti Ti11 1 0.50000000 0.50000000 0.25000000 1.0 Zn Zn12 1 0.23484100 0.04328500 0.31764000 1.0 Zn Zn13 1 0.76515900 0.95671500 0.68236000 1.0 Zn Zn14 1 0.76515900 0.95671500 0.31764000 1.0 Zn Zn15 1 0.04328500 0.76515900 0.81764000 1.0 Zn Zn16 1 0.73484100 0.45671500 0.68236000 1.0 Zn Zn17 1 0.23484100 0.04328500 0.68236000 1.0 Zn Zn18 1 0.95671500 0.23484100 0.18236000 1.0 Zn Zn19 1 0.26515900 0.54328500 0.31764000 1.0 Zn Zn20 1 0.95671500 0.23484100 0.81764000 1.0 Zn Zn21 1 0.26515900 0.54328500 0.68236000 1.0 Zn Zn22 1 0.04328500 0.76515900 0.18236000 1.0 Zn Zn23 1 0.73484100 0.45671500 0.31764000 1.0 Zn Zn24 1 0.54328500 0.73484100 0.18236000 1.0 Zn Zn25 1 0.45671500 0.26515900 0.81764000 1.0 Zn Zn26 1 0.45671500 0.26515900 0.18236000 1.0 Zn Zn27 1 0.54328500 0.73484100 0.81764000 1.0 Zn Zn28 1 0.32064300 0.24111600 0.00000000 1.0 Zn Zn29 1 0.67935700 0.75888400 0.00000000 1.0 Zn Zn30 1 0.24111600 0.67935700 0.50000000 1.0 Zn Zn31 1 0.82064300 0.25888400 0.00000000 1.0 Zn Zn32 1 0.75888400 0.32064300 0.50000000 1.0 Zn Zn33 1 0.17935700 0.74111600 0.00000000 1.0 Zn Zn34 1 0.74111600 0.82064300 0.50000000 1.0 Zn Zn35 1 0.25888400 0.17935700 0.50000000 1.0 Zn Zn36 1 0.39742500 0.05902100 0.11728200 1.0 Zn Zn37 1 0.60257500 0.94097900 0.88271800 1.0 Zn Zn38 1 0.60257500 0.94097900 0.11728200 1.0 Zn Zn39 1 0.05902100 0.60257500 0.61728200 1.0 Zn Zn40 1 0.89742500 0.44097900 0.88271800 1.0 Zn Zn41 1 0.39742500 0.05902100 0.88271800 1.0 Zn Zn42 1 0.94097900 0.39742500 0.38271800 1.0 Zn Zn43 1 0.10257500 0.55902100 0.11728200 1.0 Zn Zn44 1 0.94097900 0.39742500 0.61728200 1.0 Zn Zn45 1 0.10257500 0.55902100 0.88271800 1.0 Zn Zn46 1 0.05902100 0.60257500 0.38271800 1.0 Zn Zn47 1 0.89742500 0.44097900 0.11728200 1.0 Zn Zn48 1 0.55902100 0.89742500 0.38271800 1.0 Zn Zn49 1 0.44097900 0.10257500 0.61728200 1.0 Zn Zn50 1 0.44097900 0.10257500 0.38271800 1.0 Zn Zn51 1 0.55902100 0.89742500 0.61728200 1.0 Zn Zn52 1 0.17177100 0.17322400 0.15154100 1.0 Zn Zn53 1 0.82822900 0.82677600 0.84845900 1.0 Zn Zn54 1 0.82822900 0.82677600 0.15154100 1.0 Zn Zn55 1 0.17322400 0.82822900 0.65154100 1.0 Zn Zn56 1 0.67177100 0.32677600 0.84845900 1.0 Zn Zn57 1 0.17177100 0.17322400 0.84845900 1.0 Zn Zn58 1 0.82677600 0.17177100 0.34845900 1.0 Zn Zn59 1 0.32822900 0.67322400 0.15154100 1.0 Zn Zn60 1 0.82677600 0.17177100 0.65154100 1.0 Zn Zn61 1 0.32822900 0.67322400 0.84845900 1.0 Zn Zn62 1 0.17322400 0.82822900 0.34845900 1.0 Zn Zn63 1 0.67177100 0.32677600 0.15154100 1.0 Zn Zn64 1 0.67322400 0.67177100 0.34845900 1.0 Zn Zn65 1 0.32677600 0.32822900 0.65154100 1.0 Zn Zn66 1 0.32677600 0.32822900 0.34845900 1.0 Zn Zn67 1 0.67322400 0.67177100 0.65154100 1.0 Zn Zn68 1 0.61989600 0.11989600 0.25000000 1.0 Zn Zn69 1 0.38010400 0.88010400 0.75000000 1.0 Zn Zn70 1 0.38010400 0.88010400 0.25000000 1.0 Zn Zn71 1 0.11989600 0.38010400 0.75000000 1.0 Zn Zn72 1 0.61989600 0.11989600 0.75000000 1.0 Zn Zn73 1 0.88010400 0.61989600 0.25000000 1.0 Zn Zn74 1 0.88010400 0.61989600 0.75000000 1.0 Zn Zn75 1 0.11989600 0.38010400 0.25000000 1.0 Zn Zn76 1 0.01157400 0.10496200 0.00000000 1.0 Zn Zn77 1 0.98842600 0.89503800 0.00000000 1.0 Zn Zn78 1 0.10496200 0.98842600 0.50000000 1.0 Zn Zn79 1 0.51157400 0.39503800 0.00000000 1.0 Zn Zn80 1 0.89503800 0.01157400 0.50000000 1.0 Zn Zn81 1 0.48842600 0.60496200 0.00000000 1.0 Zn Zn82 1 0.60496200 0.51157400 0.50000000 1.0 Zn Zn83 1 0.39503800 0.48842600 0.50000000 1.0 Zn Zn84 1 0.06375000 0.19997500 0.38398900 1.0 Zn Zn85 1 0.93625000 0.80002500 0.61601100 1.0 Zn Zn86 1 0.93625000 0.80002500 0.38398900 1.0 Zn Zn87 1 0.19997500 0.93625000 0.88398900 1.0 Zn Zn88 1 0.56375000 0.30002500 0.61601100 1.0 Zn Zn89 1 0.06375000 0.19997500 0.61601100 1.0 Zn Zn90 1 0.80002500 0.06375000 0.11601100 1.0 Zn Zn91 1 0.43625000 0.69997500 0.38398900 1.0 Zn Zn92 1 0.80002500 0.06375000 0.88398900 1.0 Zn Zn93 1 0.43625000 0.69997500 0.61601100 1.0 Zn Zn94 1 0.19997500 0.93625000 0.11601100 1.0 Zn Zn95 1 0.56375000 0.30002500 0.38398900 1.0 Zn Zn96 1 0.69997500 0.56375000 0.11601100 1.0 Zn Zn97 1 0.30002500 0.43625000 0.88398900 1.0 Zn Zn98 1 0.30002500 0.43625000 0.11601100 1.0 Zn Zn99 1 0.69997500 0.56375000 0.88398900 1.0