data_Zr2PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   135.5
_cell_angle_beta   135.5
_cell_angle_gamma   64.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PdAu
_chemical_formula_sum   'Zr2 Pd1 Au1'
_cell_volume   77.2
_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  0.0  0.05  0.29  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.58  1.0
  Au  Au0  1  0.05  0.0  0.29  1.0

data_Zr2PdAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.42
_cell_angle_alpha   112.25
_cell_angle_beta   112.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PdAu
_chemical_formula_sum   'Zr2 Pd1 Au1'
_cell_volume   77.2
_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  0.0  0.0  1.0
  Zr  Zr1  1  0.24  0.29  0.24  1.0
  Pd  Pd2  1  0.58  0.58  0.58  1.0
  Au  Au3  1  0.29  0.24  0.24  1.0

Zr Zr Pd Au