# generated using pymatgen data_CaMg6Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21724300 _cell_length_b 6.68366400 _cell_length_c 11.24372700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg6Zr _chemical_formula_sum 'Ca2 Mg12 Zr2' _cell_volume 392.07212482 _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 0.00000000 0.50000000 0.34097400 1.0 Ca Ca1 1 0.00000000 0.00000000 0.84097400 1.0 Mg Mg2 1 0.00000000 0.26249600 0.08957700 1.0 Mg Mg3 1 0.00000000 0.73750400 0.08957700 1.0 Mg Mg4 1 0.00000000 0.50000000 0.83748300 1.0 Mg Mg5 1 0.50000000 0.25595300 0.91424000 1.0 Mg Mg6 1 0.50000000 0.74404700 0.91424000 1.0 Mg Mg7 1 0.50000000 0.50000000 0.65945700 1.0 Mg Mg8 1 0.00000000 0.76249600 0.58957700 1.0 Mg Mg9 1 0.00000000 0.23750400 0.58957700 1.0 Mg Mg10 1 0.00000000 0.00000000 0.33748300 1.0 Mg Mg11 1 0.50000000 0.75595300 0.41424000 1.0 Mg Mg12 1 0.50000000 0.24404700 0.41424000 1.0 Mg Mg13 1 0.50000000 0.00000000 0.15945700 1.0 Zr Zr14 1 0.50000000 0.50000000 0.15445200 1.0 Zr Zr15 1 0.50000000 0.00000000 0.65445200 1.0