data_[Mo4S12N8Cl32]
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
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6762]
_cell_length_b [16.6926]
_cell_length_c [12.9896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoS3(NCl4)2]
_chemical_formula_sum '[Mo4 S12 N8 Cl32]'
_cell_volume [1527.9736]
_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  0.0623  0.6774  0.7100  1
  S  S1  4  0.1369  0.6556  0.4740  1
  S  S2  4  0.3488  0.0351  0.7014  1
  S  S3  4  0.4678  0.1264  0.2280  1
  N  N4  4  0.1175  0.6663  0.5884  1
  N  N5  4  0.4537  0.5405  0.2644  1
  Cl  Cl6  4  0.0199  0.6839  0.1918  1
  Cl  Cl7  4  0.0422  0.1874  0.6308  1
  Cl  Cl8  4  0.1233  0.5417  0.7625  1
  Cl  Cl9  4  0.2502  0.5401  0.4831  1
  Cl  Cl10  4  0.2613  0.1500  0.9014  1
  Cl  Cl11  4  0.2631  0.0191  0.5338  1
  Cl  Cl12  4  0.3864  0.7023  0.8396  1
  Cl  Cl13  4  0.4884  0.6693  0.1183  1
]