data_HfTlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   136.22
_cell_angle_beta   136.22
_cell_angle_gamma   63.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlIn2
_chemical_formula_sum   'Hf1 Tl1 In2'
_cell_volume   93.19
_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  0.95  1.0
  Tl  Tl3  1  0.17  0.0  0.47  1.0
  In  In1  1  0.0  0.17  0.47  1.0
  In  In2  1  0.0  0.0  0.0  1.0

data_HfTlIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.82
_cell_angle_alpha   111.89
_cell_angle_beta   111.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlIn2
_chemical_formula_sum   'Hf1 Tl1 In2'
_cell_volume   93.19
_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  0.05  0.0  0.05  1.0
  Tl  Tl1  1  0.53  0.0  0.7  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.7  0.17  0.7  1.0

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