data_[Mo4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6824]
_cell_length_b [14.9565]
_cell_length_c [5.6383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MoCl4]
_chemical_formula_sum '[Mo4 Cl16]'
_cell_volume [560.9083]
_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  0.0000  0.0510  0.7500  1.0
  Cl  Cl1  8  0.2032  0.1597  0.7241  1.0
  Cl  Cl2  8  0.2226  0.0636  0.2457  1.0
]