data_TlSn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2B
_chemical_formula_sum   'Tl1 Sn2 B1'
_cell_volume   95.13
_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  0.91  0.0  0.92  1.0
  Sn  Sn1  1  0.91  0.0  0.61  1.0
  Sn  Sn2  1  0.0  0.0  0.79  1.0
  B  B0  1  0.0  0.0  0.96  1.0

data_TlSn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2B
_chemical_formula_sum   'Tl1 Sn2 B1'
_cell_volume   95.13
_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  0.91  0.0  0.92  1.0
  Sn  Sn1  1  0.0  0.0  0.79  1.0
  Sn  Sn2  1  0.91  0.0  0.61  1.0
  B  B3  1  0.0  0.0  0.96  1.0

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