data_[Mo1Br6]
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 [P1]
_cell_length_a [7.2898]
_cell_length_b [8.5474]
_cell_length_c [18.7304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [109.6012]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MoBr6]
_chemical_formula_sum '[Mo1 Br6]'
_cell_volume [1099.4325]
_cell_formula_units_Z [1]
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  1  0.2424  0.3458  0.5066  1
  Br  Br1  1  0.0168  0.1754  0.4228  1
  Br  Br2  1  0.0397  0.5116  0.5403  1
  Br  Br3  1  0.2363  0.2247  0.6219  1
  Br  Br4  1  0.4577  0.9120  0.4743  1
  Br  Br5  1  0.5001  0.5999  0.4690  1
  Br  Br6  1  0.5069  0.2306  0.4650  1
]