data_ZrAl3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl3Cu2
_chemical_formula_sum   'Zr1 Al3 Cu2'
_cell_volume   94.16
_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  Zr5  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.69  0.27  0.97  1.0
  Al  Al1  1  0.31  0.27  0.97  1.0
  Al  Al2  1  0.62  0.0  0.97  1.0
  Cu  Cu3  1  0.62  0.51  0.0  1.0
  Cu  Cu4  1  0.0  0.03  0.0  1.0

data_ZrAl3Cu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl3Cu2
_chemical_formula_sum   'Zr1 Al3 Cu2'
_cell_volume   94.16
_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  0.0  1.0
  Al  Al1  1  0.97  0.31  0.27  1.0
  Al  Al2  1  0.97  0.62  0.0  1.0
  Al  Al3  1  0.97  0.69  0.27  1.0
  Cu  Cu4  1  0.0  0.62  0.51  1.0
  Cu  Cu5  1  0.0  0.0  0.03  1.0

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