data_Tl2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   3.5
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   109.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SiB
_chemical_formula_sum   'Tl2 Si1 B1'
_cell_volume   94.01
_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  0.43  0.0  0.4  1.0
  Tl  Tl3  1  0.05  0.75  0.94  1.0
  Si  Si1  1  0.41  0.75  0.03  1.0
  B  B0  1  0.64  0.0  0.32  1.0

data_Tl2SiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.63
_cell_length_c   6.14
_cell_angle_alpha   109.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SiB
_chemical_formula_sum   'Tl2 Si1 B1'
_cell_volume   94.01
_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  0.57  0.6  1.0
  Tl  Tl1  1  0.25  0.95  0.06  1.0
  Si  Si2  1  0.25  0.59  0.97  1.0
  B  B3  1  0.0  0.36  0.68  1.0

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