data_Mo2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   8.57
_cell_angle_alpha   20.3
_cell_angle_beta   20.3
_cell_angle_gamma   20.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2BrCl
_chemical_formula_sum   'Mo2 Br1 Cl1'
_cell_volume   66.29
_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  Mo2  1  0.0  0.0  0.32  1.0
  Mo  Mo3  1  0.0  0.0  0.85  1.0
  Br  Br0  1  0.0  0.0  0.59  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Mo2BrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   3.02
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   101.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mo2BrCl
_chemical_formula_sum   'Mo4 Br2 Cl2'
_cell_volume   132.58
_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  0.15  1.0
  Mo  Mo1  2  0.0  0.0  0.68  1.0
  Br  Br2  2  -0.0  0.0  0.41  1.0
  Cl  Cl3  2  -0.0  0.0  0.0  1.0

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