data_[Mo1S1Cl3]
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 [Pm]
_cell_length_a [5.8977]
_cell_length_b [18.6558]
_cell_length_c [6.8309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MoSCl3]
_chemical_formula_sum '[Mo1 S1 Cl3]'
_cell_volume [682.8651]
_cell_formula_units_Z [1]
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  0.8238  0.0000  0.4251  1
  S  S1  1  0.1692  0.0000  0.6979  1
  Cl  Cl2  2  0.6040  0.0980  0.4297  1
  Cl  Cl3  1  0.8950  0.0000  0.1262  1
]