data_Mo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54
_cell_length_b   9.54
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   151.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Br
_chemical_formula_sum   'Mo4 Br2'
_cell_volume   142.45
_cell_formula_units_Z   2
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  Mo2  1  0.37  0.06  0.44  1.0
  Mo  Mo3  1  0.37  0.94  0.81  1.0
  Mo  Mo4  1  0.37  0.07  0.44  1.0
  Mo  Mo5  1  0.37  0.93  0.81  1.0
  Br  Br0  1  0.37  0.48  0.44  1.0
  Br  Br1  1  0.37  0.52  0.81  1.0

data_Mo2Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.25
_cell_length_b   4.74
_cell_length_c   9.54
_cell_angle_alpha   104.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mo2Br
_chemical_formula_sum   'Mo4 Br2'
_cell_volume   142.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.31  0.93  0.93  1.0
  Mo  Mo1  2  0.31  0.94  0.94  1.0
  Br  Br2  2  0.31  0.52  0.52  1.0

Mo Mo Mo Mo Br Br
Mo Mo Mo Mo Br Br 0 2 o o o 1 3 o o o 4 5 o o o 