data_Zr(AlCu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   140.62
_cell_angle_beta   140.62
_cell_angle_gamma   56.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(AlCu)2
_chemical_formula_sum   'Zr1 Al2 Cu2'
_cell_volume   79.91
_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  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.36  1.0
  Al  Al1  1  0.0  0.0  0.93  1.0
  Cu  Cu2  1  0.0  0.97  0.57  1.0
  Cu  Cu3  1  0.97  0.0  0.57  1.0

data_Zr(AlCu)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   118.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr(AlCu)2
_chemical_formula_sum   'Zr2 Al4 Cu4'
_cell_volume   159.81
_cell_formula_units_Z   2
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  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.07  1.0
  Al  Al2  2  0.0  0.0  0.64  1.0
  Cu  Cu3  4  0.49  0.51  0.4  1.0

Zr Al Al Cu Cu
Zr Al Al Cu Cu 0 2 o o - 1 4 - o o 1 3 o - o 3 4 - + o 