data_TlInSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   5.43
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   98.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInSn2
_chemical_formula_sum   'Tl1 In1 Sn2'
_cell_volume   113.39
_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  0.18  0.72  0.14  1.0
  In  In0  1  0.97  0.0  0.75  1.0
  Sn  Sn1  1  0.19  0.72  0.03  1.0
  Sn  Sn2  1  0.53  0.0  0.49  1.0

data_TlInSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.43
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   98.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInSn2
_chemical_formula_sum   'Tl1 In1 Sn2'
_cell_volume   113.39
_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  0.18  0.72  0.14  1.0
  In  In1  1  0.97  0.0  0.75  1.0
  Sn  Sn2  1  0.19  0.72  0.03  1.0
  Sn  Sn3  1  0.53  0.0  0.49  1.0

Tl In Sn Sn
Tl In Sn Sn 0 2 o o o 1 3 o o o 1 2 + - + 