data_Zr2Al2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   14.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al2Cu
_chemical_formula_sum   'Zr4 Al4 Cu2'
_cell_volume   207.25
_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  0.34  1.0
  Zr  Zr7  1  0.88  0.88  0.34  1.0
  Zr  Zr8  1  0.88  0.0  0.27  1.0
  Zr  Zr9  1  0.0  0.88  0.41  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.88  0.88  0.0  1.0
  Al  Al2  1  0.88  0.0  0.05  1.0
  Al  Al3  1  0.0  0.88  0.63  1.0
  Cu  Cu4  1  0.88  0.0  0.83  1.0
  Cu  Cu5  1  0.0  0.88  0.85  1.0

data_Zr2Al2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   14.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2Al2Cu
_chemical_formula_sum   'Zr8 Al8 Cu4'
_cell_volume   414.49
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.44  0.44  0.34  1.0
  Zr  Zr1  2  0.0  0.0  0.41  1.0
  Zr  Zr2  2  0.38  0.5  0.27  1.0
  Al  Al3  4  0.44  0.44  0.0  1.0
  Al  Al4  2  0.0  0.0  0.63  1.0
  Al  Al5  2  0.38  0.5  0.05  1.0
  Cu  Cu6  2  0.0  0.0  0.85  1.0
  Cu  Cu7  2  0.38  0.5  0.83  1.0

Zr Zr Zr Zr Al Al Al Al Cu Cu
Zr Zr Zr Zr Al Al Al Al Cu Cu 0 1 - - o 0 2 - o o 0 3 o - o 1 2 o + o 1 3 + o o 3 7 o o o 4 5 - - o 4 6 - o o 5 6 o + o 7 8 - + o 7 7 + o o 7 7 o + o 7 9 o o o 8 9 + - o 