data_Zr2Al3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al3Cu
_chemical_formula_sum   'Zr2 Al3 Cu1'
_cell_volume   123.57
_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  Zr4  1  0.69  0.55  0.0  1.0
  Zr  Zr5  1  0.0  0.1  0.0  1.0
  Al  Al0  1  0.66  0.33  0.47  1.0
  Al  Al1  1  0.34  0.33  0.47  1.0
  Al  Al2  1  0.69  0.0  0.47  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

data_Zr2Al3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.94
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al3Cu
_chemical_formula_sum   'Zr2 Al3 Cu1'
_cell_volume   123.57
_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  0.0  0.0  0.1  1.0
  Zr  Zr1  1  0.0  0.69  0.55  1.0
  Al  Al2  1  0.47  0.34  0.33  1.0
  Al  Al3  1  0.47  0.66  0.33  1.0
  Al  Al4  1  0.47  0.69  0.0  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0

Zr Zr Al Al Al Cu