data_BaPtAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   138.24
_cell_angle_beta   126.21
_cell_angle_gamma   70.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPtAu2
_chemical_formula_sum   'Ba1 Pt1 Au2'
_cell_volume   95.59
_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
  Ba  Ba2  1  0.0  0.0  0.57  1.0
  Pt  Pt3  1  0.02  0.0  0.02  1.0
  Au  Au0  1  0.0  0.0  0.09  1.0
  Au  Au1  1  0.0  0.56  0.58  1.0

data_BaPtAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   5.12
_cell_length_c   5.66
_cell_angle_alpha   116.89
_cell_angle_beta   110.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPtAu2
_chemical_formula_sum   'Ba1 Pt1 Au2'
_cell_volume   95.59
_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
  Ba  Ba0  1  0.43  0.43  0.43  1.0
  Pt  Pt1  1  1.0  0.98  1.0  1.0
  Au  Au2  1  0.42  0.98  0.98  1.0
  Au  Au3  1  0.91  0.91  0.91  1.0

Ba Pt Au Au
Ba Pt Au Au 0 3 o o o 0 3 o - o 0 2 o o o 0 2 o o + 0 1 o o + 1 2 o o o 1 3 o - - 2 3 o - - 2 3 o o o 