data_MoBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBrCl2
_chemical_formula_sum   'Mo1 Br1 Cl2'
_cell_volume   81.49
_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  0.39  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.52  0.52  0.93  1.0
  Cl  Cl2  1  0.52  0.52  0.85  1.0

data_MoBrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoBrCl2
_chemical_formula_sum   'Mo2 Br2 Cl4'
_cell_volume   162.98
_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  0.39  1.0
  Br  Br1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.02  0.5  0.85  1.0
  Cl  Cl3  2  0.02  0.5  0.93  1.0

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