data_PtAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   154.6
_cell_angle_beta   140.78
_cell_angle_gamma   47.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtAu2Br
_chemical_formula_sum   'Pt1 Au2 Br1'
_cell_volume   80.85
_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
  Pt  Pt3  1  0.0  0.0  0.13  1.0
  Au  Au0  1  0.47  0.0  0.6  1.0
  Au  Au1  1  0.0  0.24  0.53  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_PtAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.49
_cell_length_c   6.69
_cell_angle_alpha   109.61
_cell_angle_beta   102.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtAu2Br
_chemical_formula_sum   'Pt1 Au2 Br1'
_cell_volume   80.85
_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
  Pt  Pt0  1  0.87  0.87  0.87  1.0
  Au  Au1  1  0.47  0.72  0.72  1.0
  Au  Au2  1  0.87  0.4  0.87  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Pt Au Au Br