data_BaHf2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   131.18
_cell_angle_beta   131.18
_cell_angle_gamma   71.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Al
_chemical_formula_sum   'Ba1 Hf2 Al1'
_cell_volume   99.41
_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
  Ba  Ba1  1  0.33  0.0  0.29  1.0
  Hf  Hf2  1  0.0  0.0  0.58  1.0
  Hf  Hf3  1  0.0  0.33  0.29  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_BaHf2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   5.64
_cell_angle_alpha   114.41
_cell_angle_beta   114.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Al
_chemical_formula_sum   'Ba1 Hf2 Al1'
_cell_volume   99.41
_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
  Ba  Ba0  1  0.71  0.0  0.04  1.0
  Hf  Hf1  1  0.04  0.33  0.04  1.0
  Hf  Hf2  1  0.42  0.0  0.42  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ba Hf Hf Al
Ba Hf Hf Al 0 3 o o o 0 1 + o o 0 1 o o o 0 1 o o - 1 2 o o o 1 2 o o + 1 2 o - o 1 3 o o o 1 3 o o + 2 3 o o o 