data_MoBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBr3
_chemical_formula_sum   'Mo1 Br3'
_cell_volume   93.66
_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  Mo3  1  0.0  0.0  0.95  1.0
  Br  Br0  1  1.0  0.91  0.8  1.0
  Br  Br1  1  1.0  0.91  0.09  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_MoBr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.31
_cell_length_b   5.73
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoBr3
_chemical_formula_sum   'Mo2 Br6'
_cell_volume   187.32
_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  0.95  1.0
  Br  Br1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.41  0.5  0.09  1.0
  Br  Br3  2  0.41  0.5  0.8  1.0

Mo Br Br Br
Mo Br Br Br 0 3 o o + 0 1 - - o 2 3 + + o 