data_MoBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   3.73
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   112.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBrCl2
_chemical_formula_sum   'Mo1 Br1 Cl2'
_cell_volume   128.8
_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  0.8  0.86  0.41  1.0
  Br  Br0  1  0.01  0.0  0.04  1.0
  Cl  Cl1  1  0.14  0.86  0.26  1.0
  Cl  Cl2  1  0.39  0.0  0.2  1.0

data_MoBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   5.79
_cell_length_c   6.45
_cell_angle_alpha   112.41
_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   128.8
_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  Mo0  1  0.14  0.2  0.59  1.0
  Br  Br1  1  0.0  0.99  0.96  1.0
  Cl  Cl2  1  0.0  0.61  0.8  1.0
  Cl  Cl3  1  0.14  0.86  0.74  1.0

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