data_TlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   149.86
_cell_angle_beta   110.51
_cell_angle_gamma   77.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2
_chemical_formula_sum   'Tl2 B4'
_cell_volume   103.84
_cell_formula_units_Z   2
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
  Tl  Tl4  1  0.0  0.0  0.93  1.0
  Tl  Tl5  1  0.0  0.0  0.55  1.0
  B  B0  1  0.0  0.95  0.74  1.0
  B  B1  1  0.0  0.61  0.0  1.0
  B  B2  1  0.0  0.32  0.0  1.0
  B  B3  1  0.58  0.51  0.0  1.0

data_TlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   69.49
_cell_angle_beta   74.93
_cell_angle_gamma   74.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2
_chemical_formula_sum   'Tl2 B4'
_cell_volume   103.84
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.55  0.0  0.45  1.0
  Tl  Tl1  1  0.93  0.0  0.07  1.0
  B  B2  1  -0.0  -0.0  0.61  1.0
  B  B3  1  -0.0  -0.0  0.32  1.0
  B  B4  1  0.42  0.58  0.51  1.0
  B  B5  1  0.74  -0.0  0.21  1.0

Tl Tl B B B B