data_MoBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBrCl2
_chemical_formula_sum   'Mo1 Br1 Cl2'
_cell_volume   88.27
_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  0.86  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.43  0.82  0.12  1.0
  Cl  Cl2  1  0.43  0.18  0.12  1.0

data_MoBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   103.59
_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   88.27
_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  0.0  0.86  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.12  0.43  0.18  1.0
  Cl  Cl3  1  0.12  0.43  0.82  1.0

Mo Br Cl Cl