data_Hf2TaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   5.09
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   93.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaTl
_chemical_formula_sum   'Hf2 Ta1 Tl1'
_cell_volume   85.53
_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  0.59  0.0  0.04  1.0
  Hf  Hf1  1  0.49  0.55  0.68  1.0
  Ta  Ta2  1  0.0  0.0  0.36  1.0
  Tl  Tl3  1  0.92  0.55  0.27  1.0

data_Hf2TaTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.09
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   93.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaTl
_chemical_formula_sum   'Hf2 Ta1 Tl1'
_cell_volume   85.53
_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  0.49  0.55  0.68  1.0
  Hf  Hf1  1  0.59  0.0  0.04  1.0
  Ta  Ta2  1  0.0  0.0  0.36  1.0
  Tl  Tl3  1  0.92  0.55  0.27  1.0

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