data_Hf2TlTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   124.58
_cell_angle_beta   124.58
_cell_angle_gamma   82.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlTe
_chemical_formula_sum   'Hf2 Tl1 Te1'
_cell_volume   90.25
_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  0.41  0.95  1.0
  Hf  Hf1  1  0.41  0.0  0.95  1.0
  Tl  Tl3  1  0.0  0.0  0.9  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0

data_Hf2TlTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   131.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TlTe
_chemical_formula_sum   'Hf4 Tl2 Te2'
_cell_volume   180.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.25  0.2  0.46  1.0
  Tl  Tl1  2  0.1  0.0  0.1  1.0
  Te  Te2  2  0.0  0.0  0.0  1.0

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