data_Zr2PbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.52
_cell_angle_alpha   103.62
_cell_angle_beta   103.62
_cell_angle_gamma   35.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PbAu
_chemical_formula_sum   'Zr2 Pb1 Au1'
_cell_volume   90.13
_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  0.33  0.0  0.25  1.0
  Zr  Zr3  1  0.59  0.0  0.1  1.0
  Pb  Pb1  1  0.46  0.0  0.67  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Zr2PbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.39
_cell_length_c   5.52
_cell_angle_alpha   103.62
_cell_angle_beta   90.0
_cell_angle_gamma   107.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PbAu
_chemical_formula_sum   'Zr2 Pb1 Au1'
_cell_volume   90.13
_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  0.41  0.9  1.0
  Zr  Zr1  1  0.0  0.67  0.75  1.0
  Pb  Pb2  1  0.0  0.54  0.33  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

Zr Zr Pb Au
Zr Zr Pb Au 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o - 