# generated using pymatgen data_Cs3Mo15Se17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.84690399 _cell_length_b 9.84690399 _cell_length_c 21.11587800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999993 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Mo15Se17 _chemical_formula_sum 'Cs6 Mo30 Se34' _cell_volume 1773.12430525 _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 Cs Cs0 1 0.00000000 0.00000000 0.13759100 1.0 Cs Cs1 1 0.00000000 0.00000000 0.63759100 1.0 Cs Cs2 1 0.00000000 0.00000000 0.36240900 1.0 Cs Cs3 1 0.00000000 0.00000000 0.86240900 1.0 Cs Cs4 1 0.66666700 0.33333300 0.75000000 1.0 Cs Cs5 1 0.33333300 0.66666700 0.25000000 1.0 Mo Mo6 1 0.64469800 0.16664400 0.03415900 1.0 Mo Mo7 1 0.35530200 0.83335600 0.53415900 1.0 Mo Mo8 1 0.64704200 0.16804500 0.25000000 1.0 Mo Mo9 1 0.50095200 0.18545800 0.35733600 1.0 Mo Mo10 1 0.47805400 0.64469800 0.53415900 1.0 Mo Mo11 1 0.35295800 0.83195500 0.75000000 1.0 Mo Mo12 1 0.47899700 0.64704200 0.75000000 1.0 Mo Mo13 1 0.16664400 0.52194600 0.53415900 1.0 Mo Mo14 1 0.50095200 0.18545800 0.14266400 1.0 Mo Mo15 1 0.68450600 0.49904800 0.35733600 1.0 Mo Mo16 1 0.52194600 0.35530200 0.03415900 1.0 Mo Mo17 1 0.31549400 0.50095200 0.64266400 1.0 Mo Mo18 1 0.18545800 0.68450600 0.85733600 1.0 Mo Mo19 1 0.49904800 0.81454200 0.64266400 1.0 Mo Mo20 1 0.68450600 0.49904800 0.14266400 1.0 Mo Mo21 1 0.16804500 0.52100300 0.75000000 1.0 Mo Mo22 1 0.49904800 0.81454200 0.85733600 1.0 Mo Mo23 1 0.18545800 0.68450600 0.64266400 1.0 Mo Mo24 1 0.31549400 0.50095200 0.85733600 1.0 Mo Mo25 1 0.81454200 0.31549400 0.35733600 1.0 Mo Mo26 1 0.16664400 0.52194600 0.96584100 1.0 Mo Mo27 1 0.83335600 0.47805400 0.03415900 1.0 Mo Mo28 1 0.52194600 0.35530200 0.46584100 1.0 Mo Mo29 1 0.52100300 0.35295800 0.25000000 1.0 Mo Mo30 1 0.64469800 0.16664400 0.46584100 1.0 Mo Mo31 1 0.83335600 0.47805400 0.46584100 1.0 Mo Mo32 1 0.47805400 0.64469800 0.96584100 1.0 Mo Mo33 1 0.35530200 0.83335600 0.96584100 1.0 Mo Mo34 1 0.81454200 0.31549400 0.14266400 1.0 Mo Mo35 1 0.83195500 0.47899700 0.25000000 1.0 Se Se36 1 0.98965400 0.61907300 0.14176400 1.0 Se Se37 1 0.38092700 0.37058100 0.14176400 1.0 Se Se38 1 0.65820200 0.95341900 0.54179600 1.0 Se Se39 1 0.29270800 0.33906900 0.75000000 1.0 Se Se40 1 0.95341900 0.29521700 0.45820400 1.0 Se Se41 1 0.37058100 0.98965400 0.64176400 1.0 Se Se42 1 0.38092700 0.37058100 0.35823600 1.0 Se Se43 1 0.04658100 0.70478300 0.95820400 1.0 Se Se44 1 0.04658100 0.70478300 0.54179600 1.0 Se Se45 1 0.01034600 0.38092700 0.85823600 1.0 Se Se46 1 0.70729200 0.66093100 0.25000000 1.0 Se Se47 1 0.34179800 0.04658100 0.04179600 1.0 Se Se48 1 0.33333300 0.66666700 0.06183100 1.0 Se Se49 1 0.95363900 0.29270800 0.25000000 1.0 Se Se50 1 0.33333300 0.66666700 0.43816900 1.0 Se Se51 1 0.61907300 0.62941900 0.85823600 1.0 Se Se52 1 0.29521700 0.34179800 0.54179600 1.0 Se Se53 1 0.62941900 0.01034600 0.35823600 1.0 Se Se54 1 0.70478300 0.65820200 0.45820400 1.0 Se Se55 1 0.04636100 0.70729200 0.75000000 1.0 Se Se56 1 0.01034600 0.38092700 0.64176400 1.0 Se Se57 1 0.33906900 0.04636100 0.25000000 1.0 Se Se58 1 0.62941900 0.01034600 0.14176400 1.0 Se Se59 1 0.70478300 0.65820200 0.04179600 1.0 Se Se60 1 0.37058100 0.98965400 0.85823600 1.0 Se Se61 1 0.66093100 0.95363900 0.75000000 1.0 Se Se62 1 0.34179800 0.04658100 0.45820400 1.0 Se Se63 1 0.98965400 0.61907300 0.35823600 1.0 Se Se64 1 0.65820200 0.95341900 0.95820400 1.0 Se Se65 1 0.66666700 0.33333300 0.56183100 1.0 Se Se66 1 0.66666700 0.33333300 0.93816900 1.0 Se Se67 1 0.29521700 0.34179800 0.95820400 1.0 Se Se68 1 0.95341900 0.29521700 0.04179600 1.0 Se Se69 1 0.61907300 0.62941900 0.64176400 1.0