data_ZrAl5Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   143.96
_cell_angle_beta   108.23
_cell_angle_gamma   83.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl5Cu2
_chemical_formula_sum   'Zr1 Al5 Cu2'
_cell_volume   129.01
_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  Zr7  1  0.0  0.63  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.92  0.38  0.61  1.0
  Al  Al2  1  0.0  0.25  0.02  1.0
  Al  Al3  1  0.0  0.25  0.25  1.0
  Al  Al4  1  0.92  0.38  0.39  1.0
  Cu  Cu5  1  0.0  0.0  0.86  1.0
  Cu  Cu6  1  0.0  0.0  0.42  1.0

data_ZrAl5Cu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   71.77
_cell_angle_beta   71.98
_cell_angle_gamma   71.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl5Cu2
_chemical_formula_sum   'Zr1 Al5 Cu2'
_cell_volume   129.01
_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  0.63  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.02  -0.0  0.22  1.0
  Al  Al3  1  0.25  -0.0  1.0  1.0
  Al  Al4  1  0.47  0.92  1.0  1.0
  Al  Al5  1  0.7  0.92  0.77  1.0
  Cu  Cu6  1  0.42  -0.0  0.58  1.0
  Cu  Cu7  1  0.86  -0.0  0.14  1.0

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