data_MoBr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   7.33
_cell_angle_alpha   105.84
_cell_angle_beta   105.84
_cell_angle_gamma   117.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBr8
_chemical_formula_sum   'Mo1 Br8'
_cell_volume   298.64
_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  Mo8  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.45  0.55  0.83  1.0
  Br  Br1  1  0.55  0.45  0.83  1.0
  Br  Br2  1  0.5  0.0  0.0  1.0
  Br  Br3  1  0.45  0.45  0.83  1.0
  Br  Br4  1  0.0  0.5  0.0  1.0
  Br  Br5  1  0.97  0.97  0.0  1.0
  Br  Br6  1  0.33  0.0  0.0  1.0
  Br  Br7  1  0.0  0.33  0.0  1.0

data_MoBr8
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.66
_cell_length_b   12.49
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   121.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoBr8
_chemical_formula_sum   'Mo2 Br16'
_cell_volume   597.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Br  Br1  4  0.0  0.45  0.17  1.0
  Br  Br2  4  0.25  0.25  0.0  1.0
  Br  Br3  4  0.33  0.33  0.0  1.0
  Br  Br4  2  0.03  0.0  0.0  1.0
  Br  Br5  2  0.05  0.5  0.17  1.0

Mo Br Br Br Br Br Br Br Br