data_NdAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdAl3
_chemical_formula_sum   'Nd2 Al6'
_cell_volume   169.5
_cell_formula_units_Z   2
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
  Nd  Nd6  1  0.0  0.77  0.15  1.0
  Nd  Nd7  1  0.27  0.89  0.44  1.0
  Al  Al0  1  0.39  0.8  0.15  1.0
  Al  Al1  1  0.15  0.8  0.15  1.0
  Al  Al2  1  0.27  0.06  0.15  1.0
  Al  Al3  1  0.0  0.6  0.44  1.0
  Al  Al4  1  0.12  0.86  0.44  1.0
  Al  Al5  1  0.88  0.86  0.44  1.0

data_NdAl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.58
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NdAl3
_chemical_formula_sum   'Nd2 Al6'
_cell_volume   169.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Nd  Nd0  2  0.15  0.13  0.56  1.0
  Al  Al1  2  0.15  0.75  0.53  1.0
  Al  Al2  2  0.15  0.87  0.27  1.0
  Al  Al3  2  0.15  0.99  0.53  1.0

Nd Nd Al Al Al Al Al Al