# generated using pymatgen data_TiHg6As4Br7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.71642100 _cell_length_b 12.71642100 _cell_length_c 12.71642100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiHg6As4Br7 _chemical_formula_sum 'Ti4 Hg24 As16 Br28' _cell_volume 2056.33890733 _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 0.50000000 0.00000000 1.0 Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0 Ti Ti2 1 0.00000000 0.00000000 0.50000000 1.0 Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0 Hg Hg4 1 0.04174500 0.69251600 0.30265800 1.0 Hg Hg5 1 0.19251600 0.30265800 0.45825500 1.0 Hg Hg6 1 0.30748400 0.69734200 0.95825500 1.0 Hg Hg7 1 0.80265800 0.04174500 0.80748400 1.0 Hg Hg8 1 0.54174500 0.69251600 0.19734200 1.0 Hg Hg9 1 0.45825500 0.30748400 0.80265800 1.0 Hg Hg10 1 0.95825500 0.19251600 0.19734200 1.0 Hg Hg11 1 0.19734200 0.54174500 0.69251600 1.0 Hg Hg12 1 0.95825500 0.30748400 0.69734200 1.0 Hg Hg13 1 0.04174500 0.80748400 0.80265800 1.0 Hg Hg14 1 0.80748400 0.80265800 0.04174500 1.0 Hg Hg15 1 0.19734200 0.95825500 0.19251600 1.0 Hg Hg16 1 0.69251600 0.30265800 0.04174500 1.0 Hg Hg17 1 0.30265800 0.04174500 0.69251600 1.0 Hg Hg18 1 0.80265800 0.45825500 0.30748400 1.0 Hg Hg19 1 0.30265800 0.45825500 0.19251600 1.0 Hg Hg20 1 0.54174500 0.80748400 0.69734200 1.0 Hg Hg21 1 0.45825500 0.19251600 0.30265800 1.0 Hg Hg22 1 0.19251600 0.19734200 0.95825500 1.0 Hg Hg23 1 0.80748400 0.69734200 0.54174500 1.0 Hg Hg24 1 0.69734200 0.95825500 0.30748400 1.0 Hg Hg25 1 0.69734200 0.54174500 0.80748400 1.0 Hg Hg26 1 0.69251600 0.19734200 0.54174500 1.0 Hg Hg27 1 0.30748400 0.80265800 0.45825500 1.0 As As28 1 0.15595800 0.15595800 0.15595800 1.0 As As29 1 0.34404200 0.65595800 0.15595800 1.0 As As30 1 0.22940100 0.77059900 0.27059900 1.0 As As31 1 0.72940100 0.72940100 0.72940100 1.0 As As32 1 0.84404200 0.65595800 0.34404200 1.0 As As33 1 0.15595800 0.34404200 0.65595800 1.0 As As34 1 0.34404200 0.84404200 0.65595800 1.0 As As35 1 0.65595800 0.34404200 0.84404200 1.0 As As36 1 0.27059900 0.22940100 0.77059900 1.0 As As37 1 0.77059900 0.22940100 0.72940100 1.0 As As38 1 0.77059900 0.27059900 0.22940100 1.0 As As39 1 0.27059900 0.27059900 0.27059900 1.0 As As40 1 0.72940100 0.77059900 0.22940100 1.0 As As41 1 0.84404200 0.84404200 0.84404200 1.0 As As42 1 0.65595800 0.15595800 0.34404200 1.0 As As43 1 0.22940100 0.72940100 0.77059900 1.0 Br Br44 1 0.53889900 0.04512400 0.80779600 1.0 Br Br45 1 0.30779600 0.53889900 0.45487600 1.0 Br Br46 1 0.30779600 0.96110100 0.95487600 1.0 Br Br47 1 0.45487600 0.19220400 0.03889900 1.0 Br Br48 1 0.95487600 0.30779600 0.96110100 1.0 Br Br49 1 0.04512400 0.69220400 0.03889900 1.0 Br Br50 1 0.04512400 0.80779600 0.53889900 1.0 Br Br51 1 0.00000000 0.00000000 0.00000000 1.0 Br Br52 1 0.54512400 0.80779600 0.96110100 1.0 Br Br53 1 0.03889900 0.04512400 0.69220400 1.0 Br Br54 1 0.46110100 0.95487600 0.19220400 1.0 Br Br55 1 0.53889900 0.45487600 0.30779600 1.0 Br Br56 1 0.03889900 0.45487600 0.19220400 1.0 Br Br57 1 0.50000000 0.50000000 0.00000000 1.0 Br Br58 1 0.96110100 0.54512400 0.80779600 1.0 Br Br59 1 0.54512400 0.69220400 0.46110100 1.0 Br Br60 1 0.80779600 0.96110100 0.54512400 1.0 Br Br61 1 0.50000000 0.00000000 0.50000000 1.0 Br Br62 1 0.19220400 0.03889900 0.45487600 1.0 Br Br63 1 0.95487600 0.19220400 0.46110100 1.0 Br Br64 1 0.96110100 0.95487600 0.30779600 1.0 Br Br65 1 0.46110100 0.54512400 0.69220400 1.0 Br Br66 1 0.19220400 0.46110100 0.95487600 1.0 Br Br67 1 0.45487600 0.30779600 0.53889900 1.0 Br Br68 1 0.00000000 0.50000000 0.50000000 1.0 Br Br69 1 0.80779600 0.53889900 0.04512400 1.0 Br Br70 1 0.69220400 0.46110100 0.54512400 1.0 Br Br71 1 0.69220400 0.03889900 0.04512400 1.0