data_HfTa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   2.88
_cell_angle_alpha   99.81
_cell_angle_beta   99.81
_cell_angle_gamma   117.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Al
_chemical_formula_sum   'Hf1 Ta2 Al1'
_cell_volume   74.23
_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
  Hf  Hf1  1  0.87  0.0  0.0  1.0
  Ta  Ta2  1  0.96  0.62  0.36  1.0
  Ta  Ta3  1  0.96  0.38  0.36  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_HfTa2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.52
_cell_length_c   5.56
_cell_angle_alpha   116.76
_cell_angle_beta   99.81
_cell_angle_gamma   100.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Al
_chemical_formula_sum   'Hf1 Ta2 Al1'
_cell_volume   74.23
_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
  Hf  Hf0  1  0.0  0.0  0.87  1.0
  Ta  Ta1  1  0.74  0.38  0.34  1.0
  Ta  Ta2  1  0.98  0.62  0.59  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Hf Ta Ta Al
Hf Ta Ta Al 0 3 + o o 1 2 o o o 