data_[Mo4Br2Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6372]
_cell_length_b [7.8296]
_cell_length_c [9.5663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mo2BrCl8]
_chemical_formula_sum '[Mo4 Br2 Cl16]'
_cell_volume [955.1935]
_cell_formula_units_Z [2]
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  0.1047  0.0000  0.2947  1
  Br  Br1  2  0.0000  0.0000  0.0000  1
  Cl  Cl2  8  0.0243  0.2482  0.3027  1
  Cl  Cl3  4  0.1929  0.0000  0.5474  1
  Cl  Cl4  4  0.2466  0.5000  0.7561  1
]