data_[Mo4S8]
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 [P2_1/c]
_cell_length_a [6.1021]
_cell_length_b [6.0084]
_cell_length_c [6.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo4 S8]'
_cell_volume [204.0817]
_cell_formula_units_Z [4]
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  4  0.2196  0.0076  0.7042  1
  S  S1  4  0.1545  0.6446  0.8339  1
  S  S2  4  0.3526  0.1318  0.1325  1
]