data_[Mo2Br8]
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
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [7.2682]
_cell_length_b [18.8612]
_cell_length_c [13.4679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [MoBr4]
_chemical_formula_sum '[Mo2 Br8]'
_cell_volume [1846.2788]
_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  2  0.3247  0.5000  0.5000  1
  Br  Br1  4  0.1573  0.3976  0.4561  1
  Br  Br2  2  0.0000  0.3993  0.2500  1
  Br  Br3  2  0.3481  0.5000  0.0000  1
]