data_Zr4AlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   32.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4AlCu2
_chemical_formula_sum   'Zr8 Al2 Cu4'
_cell_volume   280.53
_cell_formula_units_Z   2
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  Zr6  1  0.0  0.0  0.53  1.0
  Zr  Zr7  1  0.0  0.0  0.38  1.0
  Zr  Zr8  1  0.0  0.83  0.11  1.0
  Zr  Zr9  1  0.58  0.91  0.96  1.0
  Zr  Zr10  1  0.0  0.0  0.15  1.0
  Zr  Zr11  1  0.0  0.0  0.0  1.0
  Zr  Zr12  1  0.58  0.91  0.22  1.0
  Zr  Zr13  1  0.0  0.83  0.07  1.0
  Al  Al0  1  0.0  0.0  0.91  1.0
  Al  Al1  1  0.0  0.0  0.77  1.0
  Cu  Cu2  1  0.58  0.91  0.12  1.0
  Cu  Cu3  1  0.0  0.83  0.97  1.0
  Cu  Cu4  1  0.0  0.83  0.52  1.0
  Cu  Cu5  1  0.58  0.91  0.37  1.0

data_Zr4AlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   32.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4AlCu2
_chemical_formula_sum   'Zr8 Al2 Cu4'
_cell_volume   280.53
_cell_formula_units_Z   2
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  0.0  0.0  0.15  1.0
  Zr  Zr2  1  0.0  0.0  0.38  1.0
  Zr  Zr3  1  0.0  0.0  0.53  1.0
  Zr  Zr4  1  0.0  0.83  0.07  1.0
  Zr  Zr5  1  0.0  0.83  0.11  1.0
  Zr  Zr6  1  0.58  0.91  0.22  1.0
  Zr  Zr7  1  0.58  0.91  0.96  1.0
  Al  Al8  1  0.0  0.0  0.77  1.0
  Al  Al9  1  0.0  0.0  0.91  1.0
  Cu  Cu10  1  0.0  0.83  0.52  1.0
  Cu  Cu11  1  0.0  0.83  0.97  1.0
  Cu  Cu12  1  0.58  0.91  0.12  1.0
  Cu  Cu13  1  0.58  0.91  0.37  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Al Al Cu Cu Cu Cu