data_[Mo4Cl8O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6631]
_cell_length_b [3.7951]
_cell_length_c [6.5411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoCl2O]
_chemical_formula_sum '[Mo4 Cl8 O4]'
_cell_volume [327.2126]
_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  0.0000  0.2125  1
  Cl  Cl1  4  0.1245  0.0000  0.5682  1
  Cl  Cl2  4  0.1484  0.0000  0.0819  1
  O  O3  4  0.0001  0.5000  0.7814  1
]