data_ZrAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   9.45
_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   143.19
_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  0.09  0.21  0.75  1.0
  Zr  Zr7  1  0.0  0.42  0.7  1.0
  Al  Al0  1  0.09  0.21  0.68  1.0
  Al  Al1  1  0.0  0.42  0.77  1.0
  Al  Al2  1  0.09  0.21  0.09  1.0
  Al  Al3  1  0.0  0.42  0.36  1.0
  Cu  Cu4  1  0.0  0.0  0.13  1.0
  Cu  Cu5  1  0.0  0.0  0.32  1.0

data_ZrAl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   9.45
_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   143.19
_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  0.42  0.7  1.0
  Zr  Zr1  1  0.09  0.21  0.75  1.0
  Al  Al2  1  0.0  0.42  0.36  1.0
  Al  Al3  1  0.0  0.42  0.77  1.0
  Al  Al4  1  0.09  0.21  0.09  1.0
  Al  Al5  1  0.09  0.21  0.68  1.0
  Cu  Cu6  1  0.0  0.0  0.13  1.0
  Cu  Cu7  1  0.0  0.0  0.32  1.0

Zr Zr Al Al Al Al Cu Cu