data_[Mo2S8Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1786]
_cell_length_b [7.7708]
_cell_length_c [7.8164]
_cell_angle_alpha [119.4790]
_cell_angle_beta [97.4449]
_cell_angle_gamma [105.5145]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoS4Cl]
_chemical_formula_sum '[Mo2 S8 Cl2]'
_cell_volume [299.1484]
_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  2  0.2229  0.9996  1.0000  1.0
  S  S1  2  0.0155  0.1262  0.8331  1.0
  S  S2  2  0.1271  0.2293  0.3041  1.0
  S  S3  2  0.3964  0.7198  0.9392  1.0
  S  S4  2  0.4650  0.0090  0.7694  1.0
  Cl  Cl5  2  0.2575  0.5842  0.3659  1.0
]