# generated using pymatgen data_Ca4Mg13Zn29 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.00977900 _cell_length_b 15.00977932 _cell_length_c 8.54253100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000150 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4Mg13Zn29 _chemical_formula_sum 'Ca8 Mg26 Zn58' _cell_volume 1666.73207661 _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 0.45658700 0.54341300 0.25000000 1.0 Ca Ca1 1 0.45658700 0.91317500 0.25000000 1.0 Ca Ca2 1 0.08682500 0.54341300 0.25000000 1.0 Ca Ca3 1 0.54341300 0.45658700 0.75000000 1.0 Ca Ca4 1 0.54341300 0.08682500 0.75000000 1.0 Ca Ca5 1 0.91317500 0.45658700 0.75000000 1.0 Ca Ca6 1 0.00000000 0.00000000 0.50000000 1.0 Ca Ca7 1 0.00000000 0.00000000 0.00000000 1.0 Mg Mg8 1 0.12045100 0.87954900 0.93333900 1.0 Mg Mg9 1 0.12045100 0.24090100 0.93333900 1.0 Mg Mg10 1 0.75909900 0.87954900 0.93333900 1.0 Mg Mg11 1 0.87954900 0.12045100 0.06666100 1.0 Mg Mg12 1 0.87954900 0.75909900 0.06666100 1.0 Mg Mg13 1 0.24090100 0.12045100 0.06666100 1.0 Mg Mg14 1 0.87954900 0.12045100 0.43333900 1.0 Mg Mg15 1 0.87954900 0.75909900 0.43333900 1.0 Mg Mg16 1 0.24090100 0.12045100 0.43333900 1.0 Mg Mg17 1 0.12045100 0.87954900 0.56666100 1.0 Mg Mg18 1 0.12045100 0.24090100 0.56666100 1.0 Mg Mg19 1 0.75909900 0.87954900 0.56666100 1.0 Mg Mg20 1 0.23119300 0.76880700 0.45245000 1.0 Mg Mg21 1 0.23119300 0.46238500 0.45245000 1.0 Mg Mg22 1 0.53761500 0.76880700 0.45245000 1.0 Mg Mg23 1 0.76880700 0.23119300 0.54755000 1.0 Mg Mg24 1 0.76880700 0.53761500 0.54755000 1.0 Mg Mg25 1 0.46238500 0.23119300 0.54755000 1.0 Mg Mg26 1 0.76880700 0.23119300 0.95245000 1.0 Mg Mg27 1 0.76880700 0.53761500 0.95245000 1.0 Mg Mg28 1 0.46238500 0.23119300 0.95245000 1.0 Mg Mg29 1 0.23119300 0.76880700 0.04755000 1.0 Mg Mg30 1 0.23119300 0.46238500 0.04755000 1.0 Mg Mg31 1 0.53761500 0.76880700 0.04755000 1.0 Mg Mg32 1 0.33333300 0.66666700 0.75000000 1.0 Mg Mg33 1 0.66666700 0.33333300 0.25000000 1.0 Zn Zn34 1 0.56774500 0.43225500 0.40780500 1.0 Zn Zn35 1 0.56774500 0.13549100 0.40780500 1.0 Zn Zn36 1 0.86450900 0.43225500 0.40780500 1.0 Zn Zn37 1 0.43225500 0.56774500 0.59219500 1.0 Zn Zn38 1 0.43225500 0.86450900 0.59219500 1.0 Zn Zn39 1 0.13549100 0.56774500 0.59219500 1.0 Zn Zn40 1 0.43225500 0.56774500 0.90780500 1.0 Zn Zn41 1 0.43225500 0.86450900 0.90780500 1.0 Zn Zn42 1 0.13549100 0.56774500 0.90780500 1.0 Zn Zn43 1 0.56774500 0.43225500 0.09219500 1.0 Zn Zn44 1 0.56774500 0.13549100 0.09219500 1.0 Zn Zn45 1 0.86450900 0.43225500 0.09219500 1.0 Zn Zn46 1 0.06585100 0.75672600 0.25000000 1.0 Zn Zn47 1 0.24327400 0.30912400 0.25000000 1.0 Zn Zn48 1 0.69087600 0.93414900 0.25000000 1.0 Zn Zn49 1 0.24327400 0.93414900 0.25000000 1.0 Zn Zn50 1 0.69087600 0.75672600 0.25000000 1.0 Zn Zn51 1 0.06585100 0.30912400 0.25000000 1.0 Zn Zn52 1 0.93414900 0.24327400 0.75000000 1.0 Zn Zn53 1 0.75672600 0.69087600 0.75000000 1.0 Zn Zn54 1 0.30912400 0.06585100 0.75000000 1.0 Zn Zn55 1 0.75672600 0.06585100 0.75000000 1.0 Zn Zn56 1 0.30912400 0.24327400 0.75000000 1.0 Zn Zn57 1 0.93414900 0.69087600 0.75000000 1.0 Zn Zn58 1 0.40928500 0.29024200 0.25000000 1.0 Zn Zn59 1 0.70975800 0.11904300 0.25000000 1.0 Zn Zn60 1 0.88095700 0.59071500 0.25000000 1.0 Zn Zn61 1 0.70975800 0.59071500 0.25000000 1.0 Zn Zn62 1 0.88095700 0.29024200 0.25000000 1.0 Zn Zn63 1 0.40928500 0.11904300 0.25000000 1.0 Zn Zn64 1 0.59071500 0.70975800 0.75000000 1.0 Zn Zn65 1 0.29024200 0.88095700 0.75000000 1.0 Zn Zn66 1 0.11904300 0.40928500 0.75000000 1.0 Zn Zn67 1 0.29024200 0.40928500 0.75000000 1.0 Zn Zn68 1 0.11904300 0.70975800 0.75000000 1.0 Zn Zn69 1 0.59071500 0.88095700 0.75000000 1.0 Zn Zn70 1 0.36427700 0.36427700 0.50000000 1.0 Zn Zn71 1 0.63572300 0.00000000 0.50000000 1.0 Zn Zn72 1 0.00000000 0.63572300 0.50000000 1.0 Zn Zn73 1 0.63572300 0.63572300 0.50000000 1.0 Zn Zn74 1 0.00000000 0.36427700 0.50000000 1.0 Zn Zn75 1 0.36427700 0.00000000 0.50000000 1.0 Zn Zn76 1 0.63572300 0.63572300 0.00000000 1.0 Zn Zn77 1 0.36427700 0.00000000 0.00000000 1.0 Zn Zn78 1 0.00000000 0.36427700 0.00000000 1.0 Zn Zn79 1 0.36427700 0.36427700 0.00000000 1.0 Zn Zn80 1 0.00000000 0.63572300 0.00000000 1.0 Zn Zn81 1 0.63572300 0.00000000 0.00000000 1.0 Zn Zn82 1 0.33333300 0.66666700 0.40243200 1.0 Zn Zn83 1 0.66666700 0.33333300 0.59756800 1.0 Zn Zn84 1 0.66666700 0.33333300 0.90243200 1.0 Zn Zn85 1 0.33333300 0.66666700 0.09756800 1.0 Zn Zn86 1 0.06931000 0.93069000 0.25000000 1.0 Zn Zn87 1 0.06931000 0.13862000 0.25000000 1.0 Zn Zn88 1 0.86138000 0.93069000 0.25000000 1.0 Zn Zn89 1 0.93069000 0.06931000 0.75000000 1.0 Zn Zn90 1 0.93069000 0.86138000 0.75000000 1.0 Zn Zn91 1 0.13862000 0.06931000 0.75000000 1.0