data_Zr2Al4Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   4.2
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   102.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al4Cu
_chemical_formula_sum   'Zr4 Al8 Cu2'
_cell_volume   240.21
_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  Zr10  1  0.75  0.05  0.75  1.0
  Zr  Zr11  1  0.06  0.15  0.81  1.0
  Zr  Zr12  1  0.26  0.05  0.97  1.0
  Zr  Zr13  1  0.55  0.15  0.59  1.0
  Al  Al0  1  0.52  0.05  0.63  1.0
  Al  Al1  1  0.29  0.15  0.93  1.0
  Al  Al2  1  0.42  0.05  0.35  1.0
  Al  Al3  1  0.4  0.15  0.21  1.0
  Al  Al4  1  0.87  0.05  0.04  1.0
  Al  Al5  1  0.95  0.15  0.52  1.0
  Al  Al6  1  0.08  0.05  0.92  1.0
  Al  Al7  1  0.73  0.15  0.64  1.0
  Cu  Cu8  1  0.55  0.15  0.47  1.0
  Cu  Cu9  1  0.27  0.05  0.09  1.0

data_Zr2Al4Cu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.2
_cell_length_b   6.68
_cell_length_c   8.76
_cell_angle_alpha   102.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2Al4Cu
_chemical_formula_sum   'Zr4 Al8 Cu2'
_cell_volume   240.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.45  0.36  0.19  1.0
  Zr  Zr1  2  0.45  0.84  0.97  1.0
  Al  Al2  2  0.45  0.18  0.14  1.0
  Al  Al3  2  0.45  0.51  0.57  1.0
  Al  Al4  2  0.45  0.61  0.85  1.0
  Al  Al5  2  0.45  0.96  0.26  1.0
  Cu  Cu6  2  0.45  0.36  0.31  1.0

Zr Zr Zr Zr Al Al Al Al Al Al Al Al Cu Cu
Zr Zr Zr Zr Al Al Al Al Al Al Al Al Cu Cu 0 11 o o o 1 10 o o o 2 5 o o o 2 10 o o o 2 13 o o + 3 4 o o o 3 11 o o o 3 12 o o o 6 7 o o o 6 12 o o o 7 13 o o o 8 10 + o - 9 11 o o o 