# generated using pymatgen data_TiHg6P4Cl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.04679400 _cell_length_b 12.04679400 _cell_length_c 12.04679400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiHg6P4Cl7 _chemical_formula_sum 'Ti4 Hg24 P16 Cl28' _cell_volume 1748.29393889 _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 Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0 Ti Ti1 1 0.50000000 0.00000000 0.00000000 1.0 Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0 Ti Ti3 1 0.00000000 0.50000000 0.00000000 1.0 Hg Hg4 1 0.04004900 0.69323100 0.30085400 1.0 Hg Hg5 1 0.19323100 0.30085400 0.45995100 1.0 Hg Hg6 1 0.80676900 0.69914600 0.54004900 1.0 Hg Hg7 1 0.45995100 0.19323100 0.30085400 1.0 Hg Hg8 1 0.04004900 0.80676900 0.80085400 1.0 Hg Hg9 1 0.30676900 0.69914600 0.95995100 1.0 Hg Hg10 1 0.69323100 0.30085400 0.04004900 1.0 Hg Hg11 1 0.95995100 0.19323100 0.19914600 1.0 Hg Hg12 1 0.80085400 0.45995100 0.30676900 1.0 Hg Hg13 1 0.95995100 0.30676900 0.69914600 1.0 Hg Hg14 1 0.54004900 0.69323100 0.19914600 1.0 Hg Hg15 1 0.54004900 0.80676900 0.69914600 1.0 Hg Hg16 1 0.80676900 0.80085400 0.04004900 1.0 Hg Hg17 1 0.69914600 0.54004900 0.80676900 1.0 Hg Hg18 1 0.69323100 0.19914600 0.54004900 1.0 Hg Hg19 1 0.30085400 0.45995100 0.19323100 1.0 Hg Hg20 1 0.19323100 0.19914600 0.95995100 1.0 Hg Hg21 1 0.30085400 0.04004900 0.69323100 1.0 Hg Hg22 1 0.80085400 0.04004900 0.80676900 1.0 Hg Hg23 1 0.30676900 0.80085400 0.45995100 1.0 Hg Hg24 1 0.69914600 0.95995100 0.30676900 1.0 Hg Hg25 1 0.19914600 0.54004900 0.69323100 1.0 Hg Hg26 1 0.19914600 0.95995100 0.19323100 1.0 Hg Hg27 1 0.45995100 0.30676900 0.80085400 1.0 P P28 1 0.23135000 0.76865000 0.26865000 1.0 P P29 1 0.66141900 0.16141900 0.33858100 1.0 P P30 1 0.33858100 0.66141900 0.16141900 1.0 P P31 1 0.73135000 0.73135000 0.73135000 1.0 P P32 1 0.23135000 0.73135000 0.76865000 1.0 P P33 1 0.33858100 0.83858100 0.66141900 1.0 P P34 1 0.76865000 0.23135000 0.73135000 1.0 P P35 1 0.83858100 0.66141900 0.33858100 1.0 P P36 1 0.26865000 0.26865000 0.26865000 1.0 P P37 1 0.73135000 0.76865000 0.23135000 1.0 P P38 1 0.66141900 0.33858100 0.83858100 1.0 P P39 1 0.16141900 0.33858100 0.66141900 1.0 P P40 1 0.76865000 0.26865000 0.23135000 1.0 P P41 1 0.83858100 0.83858100 0.83858100 1.0 P P42 1 0.26865000 0.23135000 0.76865000 1.0 P P43 1 0.16141900 0.16141900 0.16141900 1.0 Cl Cl44 1 0.54397300 0.69135800 0.46179800 1.0 Cl Cl45 1 0.30864200 0.96179800 0.95602700 1.0 Cl Cl46 1 0.45602700 0.30864200 0.53820200 1.0 Cl Cl47 1 0.50000000 0.00000000 0.50000000 1.0 Cl Cl48 1 0.53820200 0.45602700 0.30864200 1.0 Cl Cl49 1 0.69135800 0.46179800 0.54397300 1.0 Cl Cl50 1 0.80864200 0.96179800 0.54397300 1.0 Cl Cl51 1 0.95602700 0.19135800 0.46179800 1.0 Cl Cl52 1 0.80864200 0.53820200 0.04397300 1.0 Cl Cl53 1 0.00000000 0.00000000 0.00000000 1.0 Cl Cl54 1 0.45602700 0.19135800 0.03820200 1.0 Cl Cl55 1 0.54397300 0.80864200 0.96179800 1.0 Cl Cl56 1 0.46179800 0.95602700 0.19135800 1.0 Cl Cl57 1 0.96179800 0.54397300 0.80864200 1.0 Cl Cl58 1 0.04397300 0.69135800 0.03820200 1.0 Cl Cl59 1 0.03820200 0.45602700 0.19135800 1.0 Cl Cl60 1 0.53820200 0.04397300 0.80864200 1.0 Cl Cl61 1 0.00000000 0.50000000 0.50000000 1.0 Cl Cl62 1 0.95602700 0.30864200 0.96179800 1.0 Cl Cl63 1 0.30864200 0.53820200 0.45602700 1.0 Cl Cl64 1 0.96179800 0.95602700 0.30864200 1.0 Cl Cl65 1 0.46179800 0.54397300 0.69135800 1.0 Cl Cl66 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl67 1 0.03820200 0.04397300 0.69135800 1.0 Cl Cl68 1 0.19135800 0.46179800 0.95602700 1.0 Cl Cl69 1 0.04397300 0.80864200 0.53820200 1.0 Cl Cl70 1 0.19135800 0.03820200 0.45602700 1.0 Cl Cl71 1 0.69135800 0.03820200 0.04397300 1.0