data_MoWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   3.22
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   107.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoWBr2
_chemical_formula_sum   'Mo1 W1 Br2'
_cell_volume   100.93
_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  0.08  0.0  0.78  1.0
  W  W3  1  0.93  0.61  0.45  1.0
  Br  Br0  1  0.23  0.0  0.62  1.0
  Br  Br1  1  0.71  0.61  0.62  1.0

data_MoWBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.48
_cell_length_c   7.31
_cell_angle_alpha   107.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoWBr2
_chemical_formula_sum   'Mo1 W1 Br2'
_cell_volume   100.93
_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  0.92  0.22  1.0
  W  W1  1  0.39  0.07  0.55  1.0
  Br  Br2  1  0.0  0.77  0.38  1.0
  Br  Br3  1  0.39  0.29  0.38  1.0

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