data_[Mo8Br4F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0622]
_cell_length_b [7.0622]
_cell_length_c [7.0622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mo2BrF]
_chemical_formula_sum '[Mo8 Br4 F4]'
_cell_volume [352.2267]
_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  8  0.2500  0.2500  0.2500  1
  Br  Br1  4  0.0000  0.0000  0.5000  1
  F  F2  4  0.0000  0.0000  0.0000  1
]