data_Hf2TlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.15
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlGe
_chemical_formula_sum   'Hf2 Tl1 Ge1'
_cell_volume   82.09
_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  Hf1  1  0.57  0.07  0.51  1.0
  Hf  Hf2  1  0.57  0.07  0.8  1.0
  Tl  Tl3  1  0.0  0.0  0.15  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Hf2TlGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.15
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlGe
_chemical_formula_sum   'Hf2 Tl1 Ge1'
_cell_volume   82.09
_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  0.57  0.07  0.51  1.0
  Hf  Hf1  1  0.57  0.07  0.8  1.0
  Tl  Tl2  1  0.0  0.0  0.15  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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