# generated using pymatgen
data_MoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19064397
_cell_length_b   3.19064397
_cell_length_c   21.31819975
_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   'Mo3 S6'
_cell_volume   187.94806162
_cell_formula_units_Z   3
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  0.33311033  1
  Mo  Mo1  1  0.33333333  0.66666667  0.66644367  1
  Mo  Mo2  1  0.00000000  0.00000000  0.99977700  1
  S  S3  1  0.33333333  0.66666667  0.07320167  1
  S  S4  1  0.00000000  0.00000000  0.25968800  1
  S  S5  1  0.00000000  0.00000000  0.40653500  1
  S  S6  1  0.66666667  0.33333333  0.59302133  1
  S  S7  1  0.66666667  0.33333333  0.73986833  1
  S  S8  1  0.33333333  0.66666667  0.92635467  1
