data_HfTlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   155.78
_cell_angle_beta   154.43
_cell_angle_gamma   35.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlTe2
_chemical_formula_sum   'Hf1 Tl1 Te2'
_cell_volume   124.65
_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  0.38  1.0
  Tl  Tl3  1  0.87  0.0  0.7  1.0
  Te  Te1  1  0.87  0.0  0.24  1.0
  Te  Te2  1  0.0  0.0  0.11  1.0

data_HfTlTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.94
_cell_length_c   8.9
_cell_angle_alpha   102.79
_cell_angle_beta   102.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlTe2
_chemical_formula_sum   'Hf1 Tl1 Te2'
_cell_volume   124.65
_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  0.62  0.62  0.62  1.0
  Tl  Tl1  1  0.16  0.3  0.16  1.0
  Te  Te2  1  0.63  0.76  0.63  1.0
  Te  Te3  1  0.89  0.89  0.89  1.0

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