data_Hf2TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.46
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   102.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlIn
_chemical_formula_sum   'Hf2 Tl1 In1'
_cell_volume   91.43
_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  0.77  0.0  0.13  1.0
  Hf  Hf1  1  0.46  0.23  0.61  1.0
  Tl  Tl3  1  0.22  0.23  0.75  1.0
  In  In2  1  0.72  0.0  0.94  1.0

data_Hf2TlIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.46
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   102.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlIn
_chemical_formula_sum   'Hf2 Tl1 In1'
_cell_volume   91.43
_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  0.46  0.23  0.61  1.0
  Hf  Hf1  1  0.77  0.0  0.13  1.0
  Tl  Tl2  1  0.22  0.23  0.75  1.0
  In  In3  1  0.72  0.0  0.94  1.0

Hf Hf Tl In
Hf Hf Tl In 0 3 o o - 1 2 o o o 