data_Hf2TlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   37.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlB
_chemical_formula_sum   'Hf2 Tl1 B1'
_cell_volume   73.57
_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  0.74  0.0  0.94  1.0
  Hf  Hf2  1  0.0  0.0  0.55  1.0
  Tl  Tl3  1  0.74  0.0  0.67  1.0
  B  B0  1  0.0  0.0  0.85  1.0

data_Hf2TlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.78
_cell_length_c   5.9
_cell_angle_alpha   108.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlB
_chemical_formula_sum   'Hf2 Tl1 B1'
_cell_volume   73.57
_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  0.55  0.55  1.0
  Hf  Hf1  1  0.26  0.94  0.94  1.0
  Tl  Tl2  1  0.26  0.67  0.67  1.0
  B  B3  1  0.0  0.85  0.85  1.0

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