data_MoPtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPtBr
_chemical_formula_sum   'Mo1 Pt1 Br1'
_cell_volume   54.11
_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  Mo1  1  0.0  0.76  0.22  1.0
  Pt  Pt2  1  0.52  0.88  0.26  1.0
  Br  Br0  1  0.0  0.0  0.25  1.0

data_MoPtBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPtBr
_chemical_formula_sum   'Mo1 Pt1 Br1'
_cell_volume   54.11
_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  0.76  0.22  1.0
  Pt  Pt1  1  0.52  0.88  0.26  1.0
  Br  Br2  1  0.0  0.0  0.25  1.0

Mo Pt Br
Mo Pt Br 0 2 o + o 0 1 o o o 1 2 + + o 