data_Tb3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Al
_chemical_formula_sum   'Tb6 Al2'
_cell_volume   216.97
_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
  Tb  Tb2  1  0.0  0.09  0.99  1.0
  Tb  Tb3  1  0.37  0.9  0.99  1.0
  Tb  Tb4  1  0.63  0.9  0.99  1.0
  Tb  Tb5  1  0.81  0.04  0.33  1.0
  Tb  Tb6  1  0.06  0.04  0.33  1.0
  Tb  Tb7  1  0.43  0.86  0.33  1.0
  Al  Al0  1  0.43  0.98  0.99  1.0
  Al  Al1  1  0.0  0.96  0.33  1.0

data_Tb3Al
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.32
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tb3Al
_chemical_formula_sum   'Tb6 Al2'
_cell_volume   216.97
_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
  Tb  Tb0  2  0.17  0.22  0.39  1.0
  Tb  Tb1  2  0.17  0.59  0.57  1.0
  Tb  Tb2  2  0.17  0.84  0.57  1.0
  Al  Al3  2  0.17  0.78  0.49  1.0

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