# generated using pymatgen data_Li6Ca17Hg9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.56943323 _cell_length_b 13.56943323 _cell_length_c 13.56943323 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6Ca17Hg9 _chemical_formula_sum 'Li12 Ca34 Hg18' _cell_volume 1923.37175759 _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 Li Li0 1 0.69468788 0.84734394 0.84734394 1.0 Li Li1 1 0.84734394 0.00000000 0.15265606 1.0 Li Li2 1 0.84734394 0.15265606 0.00000000 1.0 Li Li3 1 0.00000000 0.84734394 0.15265606 1.0 Li Li4 1 0.84734394 0.69468788 0.84734394 1.0 Li Li5 1 0.15265606 0.84734394 0.00000000 1.0 Li Li6 1 0.00000000 0.15265606 0.84734394 1.0 Li Li7 1 0.15265606 0.00000000 0.84734394 1.0 Li Li8 1 0.84734394 0.84734394 0.69468788 1.0 Li Li9 1 0.30531212 0.15265606 0.15265606 1.0 Li Li10 1 0.15265606 0.30531212 0.15265606 1.0 Li Li11 1 0.15265606 0.15265606 0.30531212 1.0 Ca Ca12 1 0.54573636 0.80868118 0.00000000 1.0 Ca Ca13 1 0.73705518 0.19131882 0.19131882 1.0 Ca Ca14 1 0.54573636 0.00000000 0.80868118 1.0 Ca Ca15 1 0.80868118 0.54573636 0.00000000 1.0 Ca Ca16 1 0.00000000 0.54573636 0.80868118 1.0 Ca Ca17 1 0.19131882 0.73705518 0.19131882 1.0 Ca Ca18 1 0.19131882 0.19131882 0.73705518 1.0 Ca Ca19 1 0.00000000 0.80868118 0.54573636 1.0 Ca Ca20 1 0.80868118 0.00000000 0.54573636 1.0 Ca Ca21 1 0.45426364 0.45426364 0.26294482 1.0 Ca Ca22 1 0.26294482 0.45426364 0.45426364 1.0 Ca Ca23 1 0.45426364 0.26294482 0.45426364 1.0 Ca Ca24 1 0.45426364 0.19131882 0.00000000 1.0 Ca Ca25 1 0.26294482 0.80868118 0.80868118 1.0 Ca Ca26 1 0.45426364 0.00000000 0.19131882 1.0 Ca Ca27 1 0.19131882 0.45426364 0.00000000 1.0 Ca Ca28 1 0.00000000 0.45426364 0.19131882 1.0 Ca Ca29 1 0.80868118 0.26294482 0.80868118 1.0 Ca Ca30 1 0.80868118 0.80868118 0.26294482 1.0 Ca Ca31 1 0.00000000 0.19131882 0.45426364 1.0 Ca Ca32 1 0.19131882 0.00000000 0.45426364 1.0 Ca Ca33 1 0.54573636 0.54573636 0.73705518 1.0 Ca Ca34 1 0.73705518 0.54573636 0.54573636 1.0 Ca Ca35 1 0.54573636 0.73705518 0.54573636 1.0 Ca Ca36 1 0.50000000 0.75000000 0.25000000 1.0 Ca Ca37 1 0.75000000 0.50000000 0.25000000 1.0 Ca Ca38 1 0.25000000 0.75000000 0.50000000 1.0 Ca Ca39 1 0.25000000 0.50000000 0.75000000 1.0 Ca Ca40 1 0.50000000 0.25000000 0.75000000 1.0 Ca Ca41 1 0.75000000 0.25000000 0.50000000 1.0 Ca Ca42 1 0.00000000 0.50000000 0.50000000 1.0 Ca Ca43 1 0.50000000 0.00000000 0.50000000 1.0 Ca Ca44 1 0.50000000 0.50000000 0.00000000 1.0 Ca Ca45 1 0.00000000 0.00000000 0.00000000 1.0 Hg Hg46 1 0.41338023 0.70669011 0.70669011 1.0 Hg Hg47 1 0.70669011 0.00000000 0.29330989 1.0 Hg Hg48 1 0.70669011 0.29330989 0.00000000 1.0 Hg Hg49 1 0.00000000 0.70669011 0.29330989 1.0 Hg Hg50 1 0.70669011 0.41338023 0.70669011 1.0 Hg Hg51 1 0.29330989 0.70669011 0.00000000 1.0 Hg Hg52 1 0.00000000 0.29330989 0.70669011 1.0 Hg Hg53 1 0.29330989 0.00000000 0.70669011 1.0 Hg Hg54 1 0.70669011 0.70669011 0.41338023 1.0 Hg Hg55 1 0.58661977 0.29330989 0.29330989 1.0 Hg Hg56 1 0.29330989 0.58661977 0.29330989 1.0 Hg Hg57 1 0.29330989 0.29330989 0.58661977 1.0 Hg Hg58 1 0.00000000 0.24371299 0.24371299 1.0 Hg Hg59 1 0.75628701 0.00000000 0.75628701 1.0 Hg Hg60 1 0.75628701 0.75628701 0.00000000 1.0 Hg Hg61 1 0.00000000 0.75628701 0.75628701 1.0 Hg Hg62 1 0.24371299 0.00000000 0.24371299 1.0 Hg Hg63 1 0.24371299 0.24371299 0.00000000 1.0