data_TlB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB3
_chemical_formula_sum   'Tl1 B3'
_cell_volume   53.74
_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
  Tl  Tl3  1  0.57  0.57  0.73  1.0
  B  B0  1  0.57  0.0  0.91  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.57  0.56  1.0

data_TlB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB3
_chemical_formula_sum   'Tl1 B3'
_cell_volume   53.74
_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
  Tl  Tl0  1  0.57  0.57  0.73  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.57  0.56  1.0
  B  B3  1  0.57  0.0  0.91  1.0

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