data_[Mo4Br16]
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 [Pcca]
_cell_length_a [5.9816]
_cell_length_b [19.7182]
_cell_length_c [16.1944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [MoBr4]
_chemical_formula_sum '[Mo4 Br16]'
_cell_volume [1910.0749]
_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  0.0000  0.5000  0.0000  1
  Br  Br1  8  0.2465  0.4085  0.9339  1
  Br  Br2  4  0.0000  0.3804  0.7500  1
  Br  Br3  4  0.2500  0.5000  0.1282  1
]