data_[Mo4Cl12]
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/m]
_cell_length_a [6.2145]
_cell_length_b [9.7271]
_cell_length_c [7.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoCl3]
_chemical_formula_sum '[Mo4 Cl12]'
_cell_volume [410.3972]
_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  0.1334  0.0000  1.0
  Cl  Cl1  8  0.2302  0.3289  0.1947  1.0
  Cl  Cl2  4  0.2366  0.0000  0.2542  1.0
]