data_ZrAl5Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   10.64
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl5Cu2
_chemical_formula_sum   'Zr2 Al10 Cu4'
_cell_volume   259.64
_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  Zr14  1  0.0  0.32  0.0  1.0
  Zr  Zr15  1  0.85  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.85  0.32  0.0  1.0
  Al  Al2  1  0.58  0.13  0.0  1.0
  Al  Al3  1  0.11  0.52  0.0  1.0
  Al  Al4  1  0.96  0.8  0.0  1.0
  Al  Al5  1  0.73  0.84  0.0  1.0
  Al  Al6  1  0.37  0.31  0.14  1.0
  Al  Al7  1  0.32  0.33  0.14  1.0
  Al  Al8  1  0.47  0.99  0.14  1.0
  Al  Al9  1  0.22  0.65  0.14  1.0
  Cu  Cu10  1  0.49  0.55  0.14  1.0
  Cu  Cu11  1  0.21  0.09  0.14  1.0
  Cu  Cu12  1  0.36  0.23  0.14  1.0
  Cu  Cu13  1  0.33  0.41  0.14  1.0

data_ZrAl5Cu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   5.69
_cell_length_c   10.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl5Cu2
_chemical_formula_sum   'Zr2 Al10 Cu4'
_cell_volume   259.64
_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  0.85  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.32  1.0
  Al  Al2  1  -0.0  0.96  0.8  1.0
  Al  Al3  1  -0.0  0.85  0.32  1.0
  Al  Al4  1  -0.0  0.73  0.84  1.0
  Al  Al5  1  -0.0  0.11  0.52  1.0
  Al  Al6  1  -0.0  0.58  0.13  1.0
  Al  Al7  1  0.0  0.0  0.0  1.0
  Al  Al8  1  0.14  0.22  0.65  1.0
  Al  Al9  1  0.14  0.32  0.33  1.0
  Al  Al10  1  0.14  0.37  0.31  1.0
  Al  Al11  1  0.14  0.47  0.99  1.0
  Cu  Cu12  1  0.14  0.21  0.09  1.0
  Cu  Cu13  1  0.14  0.33  0.41  1.0
  Cu  Cu14  1  0.14  0.36  0.23  1.0
  Cu  Cu15  1  0.14  0.49  0.55  1.0

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