data_ZrAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   125.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlCu
_chemical_formula_sum   'Zr3 Al3 Cu3'
_cell_volume   158.39
_cell_formula_units_Z   3
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  0.8  0.15  1.0
  Zr  Zr7  1  0.0  0.2  0.15  1.0
  Zr  Zr8  1  0.0  0.0  0.23  1.0
  Al  Al0  1  0.0  0.0  0.4  1.0
  Al  Al1  1  0.0  0.81  0.43  1.0
  Al  Al2  1  0.0  0.19  0.43  1.0
  Cu  Cu3  1  0.38  0.95  0.05  1.0
  Cu  Cu4  1  0.38  0.05  0.05  1.0
  Cu  Cu5  1  0.38  0.0  0.61  1.0

data_ZrAlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   7.7
_cell_length_c   8.38
_cell_angle_alpha   117.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlCu
_chemical_formula_sum   'Zr3 Al3 Cu3'
_cell_volume   158.39
_cell_formula_units_Z   3
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  0.77  0.77  1.0
  Zr  Zr1  1  0.0  0.85  0.65  1.0
  Zr  Zr2  1  0.0  0.85  0.05  1.0
  Al  Al3  1  0.0  0.57  0.76  1.0
  Al  Al4  1  0.0  0.6  0.6  1.0
  Al  Al5  1  0.0  0.57  0.37  1.0
  Cu  Cu6  1  0.38  0.39  0.39  1.0
  Cu  Cu7  1  0.38  0.95  0.9  1.0
  Cu  Cu8  1  0.38  0.95  1.0  1.0

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