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 [P1]
_cell_length_a [5.9365]
_cell_length_b [6.7348]
_cell_length_c [18.2629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [115.1064]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MoSCl3]
_chemical_formula_sum '[Mo1 S1 Cl3]'
_cell_volume [661.1875]
_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  0.1982  0.1448  0.4995  1
  S  S1  1  0.3728  0.0326  0.4194  1
  Cl  Cl2  1  0.1170  0.4158  0.4519  1
  Cl  Cl3  1  0.4467  0.2658  0.5981  1
  Cl  Cl4  1  0.8332  0.8692  0.5311  1
]