data_Zr2PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.14
_cell_angle_alpha   101.9
_cell_angle_beta   101.9
_cell_angle_gamma   36.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PdAu
_chemical_formula_sum   'Zr2 Pd1 Au1'
_cell_volume   78.65
_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
  Zr  Zr2  1  0.69  0.0  0.79  1.0
  Zr  Zr3  1  0.1  0.0  0.47  1.0
  Pd  Pd1  1  0.55  0.0  0.88  1.0
  Au  Au0  1  0.43  0.0  0.39  1.0

data_Zr2PdAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.14
_cell_length_c   5.16
_cell_angle_alpha   101.9
_cell_angle_beta   108.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PdAu
_chemical_formula_sum   'Zr2 Pd1 Au1'
_cell_volume   78.65
_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
  Zr  Zr0  1  0.0  0.47  0.1  1.0
  Zr  Zr1  1  0.0  0.79  0.69  1.0
  Pd  Pd2  1  0.0  0.88  0.55  1.0
  Au  Au3  1  0.0  0.39  0.43  1.0

Zr Zr Pd Au
Zr Zr Pd Au 0 2 o o o 1 3 o o o 