data_Tl2CdB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   4.48
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdB
_chemical_formula_sum   'Tl2 Cd1 B1'
_cell_volume   95.7
_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  Tl2  1  0.97  0.24  0.0  1.0
  Tl  Tl3  1  0.0  0.24  0.71  1.0
  Cd  Cd1  1  0.97  0.0  0.71  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Tl2CdB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.48
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdB
_chemical_formula_sum   'Tl2 Cd1 B1'
_cell_volume   95.7
_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  0.0  0.24  0.71  1.0
  Tl  Tl1  1  0.97  0.24  0.0  1.0
  Cd  Cd2  1  0.97  0.0  0.71  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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