data_[Mo6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [9.1459]
_cell_length_b [9.1459]
_cell_length_c [18.4539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo6 S12]'
_cell_volume [1336.8163]
_cell_formula_units_Z [6]
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  3  0.0000  0.3465  0.4977  1
  Mo  Mo1  2  0.3333  0.6667  0.5227  1
  Mo  Mo2  1  0.0000  0.0000  0.4617  1
  S  S3  6  0.1802  0.7789  0.5706  1
  S  S4  3  0.0000  0.2142  0.3950  1
  S  S5  2  0.3333  0.6667  0.4046  1
  S  S6  1  0.0000  0.0000  0.5821  1
]