data_[Mo6Cl6]
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 [Cm]
_cell_length_a [13.4866]
_cell_length_b [3.0780]
_cell_length_c [6.5515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MoCl]
_chemical_formula_sum '[Mo6 Cl6]'
_cell_volume [263.2940]
_cell_formula_units_Z [6]
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  0.1413  0.0000  0.7800  1
  Mo  Mo1  2  0.2760  0.5000  0.9510  1
  Mo  Mo2  2  0.2968  0.0000  0.6185  1
  Cl  Cl3  2  0.1500  0.5000  0.4380  1
  Cl  Cl4  2  0.3581  0.0000  0.2689  1
  Cl  Cl5  2  0.4444  0.5000  0.7768  1
]