# generated using pymatgen data_MoS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16298100 _cell_length_b 13.02096500 _cell_length_c 43.47651700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoS2 _chemical_formula_sum 'Mo18 S36' _cell_volume 1790.58317413 _cell_formula_units_Z 18 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 Mo Mo0 1 0.00000000 0.00000000 0.05303300 1.0 Mo Mo1 1 0.00000000 0.50000000 0.88318100 1.0 Mo Mo2 1 0.50000000 0.50000000 0.94696700 1.0 Mo Mo3 1 0.00000000 0.00000000 0.92532600 1.0 Mo Mo4 1 0.00000000 0.50000000 0.01078300 1.0 Mo Mo5 1 0.50000000 0.50000000 0.81955900 1.0 Mo Mo6 1 0.00000000 0.50000000 0.13864500 1.0 Mo Mo7 1 0.00000000 0.00000000 0.79693100 1.0 Mo Mo8 1 0.00000000 0.00000000 0.18044100 1.0 Mo Mo9 1 0.50000000 0.00000000 0.11681900 1.0 Mo Mo10 1 0.50000000 0.50000000 0.20306900 1.0 Mo Mo11 1 0.50000000 0.00000000 0.98921700 1.0 Mo Mo12 1 0.00000000 0.50000000 0.26278900 1.0 Mo Mo13 1 0.50000000 0.00000000 0.86135500 1.0 Mo Mo14 1 0.50000000 0.50000000 0.07467400 1.0 Mo Mo15 1 0.00000000 0.50000000 0.75572000 1.0 Mo Mo16 1 0.50000000 0.00000000 0.73721100 1.0 Mo Mo17 1 0.50000000 0.00000000 0.24428000 1.0 S S18 1 0.50000000 0.38424300 0.73317000 1.0 S S19 1 0.50000000 0.12045900 0.07441100 1.0 S S20 1 0.00000000 0.61996800 0.18124100 1.0 S S21 1 0.00000000 0.12025500 0.88276900 1.0 S S22 1 0.50000000 0.11996800 0.81875900 1.0 S S23 1 0.50000000 0.37943500 0.86181400 1.0 S S24 1 0.50000000 0.87954100 0.07441100 1.0 S S25 1 0.00000000 0.11575700 0.26683000 1.0 S S26 1 0.00000000 0.87974500 0.88276900 1.0 S S27 1 0.00000000 0.62045900 0.92558900 1.0 S S28 1 0.50000000 0.12022700 0.20195000 1.0 S S29 1 0.50000000 0.62056500 0.86181400 1.0 S S30 1 0.50000000 0.61575700 0.73317000 1.0 S S31 1 0.50000000 0.37974500 0.11723100 1.0 S S32 1 0.00000000 0.38003200 0.18124100 1.0 S S33 1 0.50000000 0.62046600 0.98940800 1.0 S S34 1 0.00000000 0.88424300 0.26683000 1.0 S S35 1 0.50000000 0.37456600 0.24579600 1.0 S S36 1 0.00000000 0.12046600 0.01059200 1.0 S S37 1 0.50000000 0.12043800 0.94673800 1.0 S S38 1 0.00000000 0.12056500 0.13818600 1.0 S S39 1 0.00000000 0.87456600 0.75420400 1.0 S S40 1 0.50000000 0.62543400 0.24579600 1.0 S S41 1 0.50000000 0.37953400 0.98940800 1.0 S S42 1 0.50000000 0.62025500 0.11723100 1.0 S S43 1 0.00000000 0.37977300 0.79805000 1.0 S S44 1 0.00000000 0.37954100 0.92558900 1.0 S S45 1 0.00000000 0.87953400 0.01059200 1.0 S S46 1 0.50000000 0.88003200 0.81875900 1.0 S S47 1 0.00000000 0.62043800 0.05326200 1.0 S S48 1 0.50000000 0.87956200 0.94673800 1.0 S S49 1 0.00000000 0.37956200 0.05326200 1.0 S S50 1 0.00000000 0.87943500 0.13818600 1.0 S S51 1 0.50000000 0.87977300 0.20195000 1.0 S S52 1 0.00000000 0.12543400 0.75420400 1.0 S S53 1 0.00000000 0.62022700 0.79805000 1.0