# generated using pymatgen
data_MoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18401600
_cell_length_b   3.18401504
_cell_length_c   28.38731980
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoS2
_chemical_formula_sum   'Mo3 S6'
_cell_volume   249.23287646
_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  0.66666700  0.33333300  0.34529000  1.0
  Mo  Mo1  1  0.33333300  0.66666700  0.11712523  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.57345477  1.0
  S  S3  1  0.33333300  0.66666700  0.39995588  1.0
  S  S4  1  0.66666700  0.33333300  0.17179691  1.0
  S  S5  1  0.66666700  0.33333300  0.62810249  1.0
  S  S6  1  0.33333300  0.66666700  0.29062412  1.0
  S  S7  1  0.66666700  0.33333300  0.06247751  1.0
  S  S8  1  0.66666700  0.33333300  0.51878209  1.0