data_Zr8Al2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Al2Cu
_chemical_formula_sum   'Zr8 Al2 Cu1'
_cell_volume   234.52
_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  Zr3  1  0.0  0.19  0.11  1.0
  Zr  Zr4  1  0.19  0.0  0.11  1.0
  Zr  Zr5  1  0.19  0.19  0.91  1.0
  Zr  Zr6  1  0.19  0.19  0.32  1.0
  Zr  Zr7  1  0.0  0.19  0.73  1.0
  Zr  Zr8  1  0.19  0.0  0.73  1.0
  Zr  Zr9  1  0.0  0.19  0.49  1.0
  Zr  Zr10  1  0.19  0.0  0.49  1.0
  Al  Al0  1  0.0  0.0  0.86  1.0
  Al  Al1  1  0.0  0.0  0.37  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Zr8Al2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr8Al2Cu
_chemical_formula_sum   'Zr16 Al4 Cu2'
_cell_volume   469.04
_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  4  0.09  0.09  0.11  1.0
  Zr  Zr1  4  0.09  0.09  0.49  1.0
  Zr  Zr2  4  0.09  0.09  0.73  1.0
  Zr  Zr3  2  0.19  0.0  0.32  1.0
  Zr  Zr4  2  0.19  0.0  0.91  1.0
  Al  Al5  2  0.0  0.0  0.37  1.0
  Al  Al6  2  0.0  0.0  0.86  1.0
  Cu  Cu7  2  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Al Al Cu