# generated using pymatgen data_Zr4Hg2S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.39598605 _cell_length_b 9.39598503 _cell_length_c 9.39598499 _cell_angle_alpha 59.99999668 _cell_angle_beta 60.00000025 _cell_angle_gamma 60.00000060 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Hg2S _chemical_formula_sum 'Zr16 Hg8 S4' _cell_volume 586.55938516 _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 Zr Zr0 1 0.12500000 0.62500000 0.62500000 1.0 Zr Zr1 1 0.62500000 0.12500000 0.62500000 1.0 Zr Zr2 1 0.62500000 0.62500000 0.12500000 1.0 Zr Zr3 1 0.62500000 0.62500000 0.62500000 1.0 Zr Zr4 1 0.80077057 0.80077057 0.19922943 1.0 Zr Zr5 1 0.19922943 0.19922943 0.80077057 1.0 Zr Zr6 1 0.80077057 0.19922943 0.80077057 1.0 Zr Zr7 1 0.19922943 0.80077057 0.19922943 1.0 Zr Zr8 1 0.19922943 0.80077057 0.80077057 1.0 Zr Zr9 1 0.80077057 0.19922943 0.19922943 1.0 Zr Zr10 1 0.44922943 0.44922943 0.05077057 1.0 Zr Zr11 1 0.05077057 0.05077057 0.44922943 1.0 Zr Zr12 1 0.44922943 0.05077057 0.44922943 1.0 Zr Zr13 1 0.05077057 0.44922943 0.05077057 1.0 Zr Zr14 1 0.05077057 0.44922943 0.44922943 1.0 Zr Zr15 1 0.44922943 0.05077057 0.05077057 1.0 Hg Hg16 1 0.78092442 0.40635853 0.40635853 1.0 Hg Hg17 1 0.40635853 0.78092442 0.40635853 1.0 Hg Hg18 1 0.40635853 0.40635853 0.78092442 1.0 Hg Hg19 1 0.40635853 0.40635853 0.40635853 1.0 Hg Hg20 1 0.46907558 0.84364147 0.84364147 1.0 Hg Hg21 1 0.84364147 0.46907558 0.84364147 1.0 Hg Hg22 1 0.84364147 0.84364147 0.46907558 1.0 Hg Hg23 1 0.84364147 0.84364147 0.84364147 1.0 S S24 1 0.62500000 0.12500000 0.12500000 1.0 S S25 1 0.12500000 0.62500000 0.12500000 1.0 S S26 1 0.12500000 0.12500000 0.62500000 1.0 S S27 1 0.12500000 0.12500000 0.12500000 1.0