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 [Pmn2_1]
_cell_length_a [11.3776]
_cell_length_b [3.2273]
_cell_length_c [6.2245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MoCl]
_chemical_formula_sum '[Mo6 Cl6]'
_cell_volume [228.5609]
_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  4  0.1072  0.1457  0.4044  1
  Mo  Mo1  2  0.0000  0.6028  0.6653  1
  Cl  Cl2  4  0.2222  0.3594  0.7364  1
  Cl  Cl3  2  0.0000  0.0305  0.0551  1
]