data_Hf2Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   47.19
_cell_angle_beta   47.19
_cell_angle_gamma   47.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Tl3
_chemical_formula_sum   'Hf2 Tl3'
_cell_volume   120.8
_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  0.5  1.0
  Hf  Hf1  1  0.0  0.0  0.15  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.31  1.0
  Tl  Tl4  1  0.0  0.0  0.34  1.0

data_Hf2Tl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.68
_cell_length_b   5.01
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   117.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2Tl3
_chemical_formula_sum   'Hf4 Tl6'
_cell_volume   241.6
_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  2  -0.0  0.0  0.15  1.0
  Hf  Hf1  2  -0.0  0.0  0.5  1.0
  Tl  Tl2  2  0.0  0.0  0.0  1.0
  Tl  Tl3  2  0.0  0.0  0.31  1.0
  Tl  Tl4  2  0.0  0.0  0.34  1.0

Hf Hf Tl Tl Tl
Hf Hf Tl Tl Tl 0 4 o o o 0 3 o o o 1 2 o o o 1 3 o o o 3 4 o o o 