data_Tl2SnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.43
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SnB
_chemical_formula_sum   'Tl2 Sn1 B1'
_cell_volume   98.17
_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  0.0  0.22  0.59  1.0
  Tl  Tl3  1  0.14  0.0  0.59  1.0
  Sn  Sn1  1  0.14  0.22  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Tl2SnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.43
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SnB
_chemical_formula_sum   'Tl2 Sn1 B1'
_cell_volume   98.17
_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  0.22  0.59  1.0
  Tl  Tl1  1  0.14  0.0  0.59  1.0
  Sn  Sn2  1  0.14  0.22  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Tl Tl Sn B
Tl Tl Sn B 0 1 o o o 2 3 o o o 