data_Bi2PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   135.39
_cell_angle_beta   135.39
_cell_angle_gamma   64.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PdAu
_chemical_formula_sum   'Bi2 Pd1 Au1'
_cell_volume   92.41
_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
  Bi  Bi1  1  0.0  0.0  0.85  1.0
  Bi  Bi2  1  0.0  0.18  0.43  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.18  0.0  0.43  1.0

data_Bi2PdAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.75
_cell_angle_alpha   112.3
_cell_angle_beta   112.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PdAu
_chemical_formula_sum   'Bi2 Pd1 Au1'
_cell_volume   92.41
_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
  Bi  Bi0  1  0.15  0.0  0.15  1.0
  Bi  Bi1  1  0.76  0.18  0.76  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.57  0.0  0.76  1.0

Bi Bi Pd Au
Bi Bi Pd Au 0 2 o o + 1 3 o o o 