data_HfAl2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   136.76
_cell_angle_beta   136.76
_cell_angle_gamma   62.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Tl
_chemical_formula_sum   'Hf1 Al2 Tl1'
_cell_volume   77.57
_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  Hf2  1  0.0  0.0  0.7  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.03  0.35  1.0
  Tl  Tl3  1  0.03  0.0  0.35  1.0

data_HfAl2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.51
_cell_angle_alpha   111.62
_cell_angle_beta   111.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Tl
_chemical_formula_sum   'Hf1 Al2 Tl1'
_cell_volume   77.57
_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  0.7  0.7  0.7  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.32  0.35  0.32  1.0
  Tl  Tl3  1  0.35  0.32  0.32  1.0

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