data_[Mo4Br12]
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 [Pmmn]
_cell_length_a [6.1195]
_cell_length_b [12.6803]
_cell_length_c [7.2860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [MoBr3]
_chemical_formula_sum '[Mo4 Br12]'
_cell_volume [565.3724]
_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  0.2288  0.0000  0.7470  1.0
  Br  Br1  4  0.0000  0.1475  0.8944  1.0
  Br  Br2  4  0.0000  0.3605  0.3927  1.0
  Br  Br3  2  0.0000  0.0000  0.4510  1.0
  Br  Br4  2  0.0000  0.5000  0.9725  1.0
]