# generated using pymatgen data_BaHg6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39610825 _cell_length_b 10.59169807 _cell_length_c 13.74621245 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHg6 _chemical_formula_sum 'Ba4 Hg24' _cell_volume 785.65032994 _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 Ba Ba0 1 0.25000000 0.12830734 0.81710597 1.0 Ba Ba1 1 0.25000000 0.37175732 0.31707511 1.0 Ba Ba2 1 0.75000000 0.87175732 0.18292489 1.0 Ba Ba3 1 0.75000000 0.62830734 0.68289403 1.0 Hg Hg4 1 0.25000000 0.89137299 0.00602130 1.0 Hg Hg5 1 0.25000000 0.60866843 0.50564406 1.0 Hg Hg6 1 0.75000000 0.10866843 0.99435594 1.0 Hg Hg7 1 0.75000000 0.39137299 0.49397870 1.0 Hg Hg8 1 0.25000000 0.76539953 0.81177003 1.0 Hg Hg9 1 0.25000000 0.73469779 0.31157568 1.0 Hg Hg10 1 0.75000000 0.23469779 0.18842432 1.0 Hg Hg11 1 0.75000000 0.26539953 0.68822997 1.0 Hg Hg12 1 0.25000000 0.48957119 0.84136311 1.0 Hg Hg13 1 0.25000000 0.01031348 0.34129807 1.0 Hg Hg14 1 0.75000000 0.51031348 0.15870193 1.0 Hg Hg15 1 0.75000000 0.98957119 0.65863689 1.0 Hg Hg16 1 0.25000000 0.38688477 0.63355826 1.0 Hg Hg17 1 0.25000000 0.11317001 0.13385235 1.0 Hg Hg18 1 0.75000000 0.61317001 0.36614865 1.0 Hg Hg19 1 0.75000000 0.88688477 0.86644174 1.0 Hg Hg20 1 0.25000000 0.85934403 0.59940299 1.0 Hg Hg21 1 0.25000000 0.64055741 0.09964644 1.0 Hg Hg22 1 0.75000000 0.14055741 0.40035356 1.0 Hg Hg23 1 0.75000000 0.35934403 0.90059701 1.0 Hg Hg24 1 0.25000000 0.13350857 0.54094638 1.0 Hg Hg25 1 0.25000000 0.36644515 0.04120548 1.0 Hg Hg26 1 0.75000000 0.86644515 0.45879452 1.0 Hg Hg27 1 0.75000000 0.63350857 0.95905362 1.0