data_ZrAl5Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl5Cu
_chemical_formula_sum   'Zr1 Al5 Cu1'
_cell_volume   124.82
_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  Zr6  1  0.95  0.95  0.11  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.95  0.0  0.97  1.0
  Al  Al2  1  0.0  0.95  0.97  1.0
  Al  Al3  1  0.95  0.0  0.25  1.0
  Al  Al4  1  0.0  0.95  0.25  1.0
  Cu  Cu5  1  0.95  0.95  0.0  1.0

data_ZrAl5Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAl5Cu
_chemical_formula_sum   'Zr2 Al10 Cu2'
_cell_volume   249.64
_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  0.45  0.5  0.11  1.0
  Al  Al1  4  0.47  0.47  0.25  1.0
  Al  Al2  4  0.47  0.47  0.97  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0
  Cu  Cu4  2  0.45  0.5  -0.0  1.0

Zr Al Al Al Al Al Cu