data_[Mo16S16Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0817]
_cell_length_b [10.0817]
_cell_length_c [10.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MoSBr]
_chemical_formula_sum '[Mo16 S16 Br16]'
_cell_volume [1024.6986]
_cell_formula_units_Z [16]
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  16  0.1519  0.1519  0.8481  1.0
  S  S1  16  0.1191  0.1191  0.6191  1.0
  Br  Br2  16  0.1214  0.1214  0.1214  1.0
]