data_ZrAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Cu
_chemical_formula_sum   'Zr2 Al4 Cu2'
_cell_volume   141.54
_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  0.0  1.0
  Zr  Zr7  1  0.0  0.0  0.94  1.0
  Al  Al0  1  0.0  0.63  0.66  1.0
  Al  Al1  1  0.28  0.31  0.71  1.0
  Al  Al2  1  0.28  0.31  0.23  1.0
  Al  Al3  1  0.0  0.63  0.17  1.0
  Cu  Cu4  1  0.0  0.63  0.97  1.0
  Cu  Cu5  1  0.28  0.31  0.91  1.0

data_ZrAl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Cu
_chemical_formula_sum   'Zr2 Al4 Cu2'
_cell_volume   141.54
_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  0.94  1.0
  Al  Al2  1  0.0  0.63  0.17  1.0
  Al  Al3  1  0.0  0.63  0.66  1.0
  Al  Al4  1  0.28  0.31  0.23  1.0
  Al  Al5  1  0.28  0.31  0.71  1.0
  Cu  Cu6  1  0.0  0.63  0.97  1.0
  Cu  Cu7  1  0.28  0.31  0.91  1.0

Zr Zr Al Al Al Al Cu Cu