data_HfTlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   10.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlIn2
_chemical_formula_sum   'Hf1 Tl1 In2'
_cell_volume   100.86
_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  0.58  1.0
  Tl  Tl3  1  0.73  0.0  0.15  1.0
  In  In1  1  0.73  0.0  0.13  1.0
  In  In2  1  0.0  0.0  0.95  1.0

data_HfTlIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   10.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlIn2
_chemical_formula_sum   'Hf1 Tl1 In2'
_cell_volume   100.86
_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  0.58  1.0
  Tl  Tl1  1  0.73  0.0  0.15  1.0
  In  In2  1  0.0  0.0  0.95  1.0
  In  In3  1  0.73  0.0  0.13  1.0

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