data_ZrAlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.61
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   91.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlAu2
_chemical_formula_sum   'Zr1 Al1 Au2'
_cell_volume   75.92
_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  Zr3  1  0.45  0.3  0.63  1.0
  Al  Al0  1  0.93  0.0  0.12  1.0
  Au  Au1  1  0.94  0.3  0.26  1.0
  Au  Au2  1  0.91  0.0  0.49  1.0

data_ZrAlAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.61
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   91.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlAu2
_chemical_formula_sum   'Zr1 Al1 Au2'
_cell_volume   75.92
_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  0.45  0.3  0.63  1.0
  Al  Al1  1  0.93  0.0  0.12  1.0
  Au  Au2  1  0.91  0.0  0.49  1.0
  Au  Au3  1  0.94  0.3  0.26  1.0

Zr Al Au Au