data_Hf2TlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   3.28
_cell_angle_alpha   104.92
_cell_angle_beta   104.92
_cell_angle_gamma   114.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlBi
_chemical_formula_sum   'Hf2 Tl1 Bi1'
_cell_volume   96.89
_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  0.86  0.44  0.44  1.0
  Hf  Hf2  1  0.86  0.56  0.44  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.28  0.0  0.0  1.0

data_Hf2TlBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.77
_cell_length_c   6.08
_cell_angle_alpha   117.87
_cell_angle_beta   104.92
_cell_angle_gamma   91.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlBi
_chemical_formula_sum   'Hf2 Tl1 Bi1'
_cell_volume   96.89
_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  0.56  0.41  1.0
  Hf  Hf1  1  0.89  0.44  0.3  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.0  0.28  1.0

Hf Hf Tl Bi
Hf Hf Tl Bi 0 1 o o o 2 3 o o o 