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# generated using pymatgen
data_MoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19223791
_cell_length_b 3.19223791
_cell_length_c 13.37829400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoS2
_chemical_formula_sum 'Mo2 S4'
_cell_volume 118.06518966
_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
Mo Mo0 1 0.66666667 0.33333333 0.25000000 1
Mo Mo1 1 0.33333333 0.66666667 0.75000000 1
S S2 1 0.66666667 0.33333333 0.63308200 1
S S3 1 0.33333333 0.66666667 0.36691800 1
S S4 1 0.66666667 0.33333333 0.86691800 1
S S5 1 0.33333333 0.66666667 0.13308200 1
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