data_Tl2SnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SnIr
_chemical_formula_sum   'Tl2 Sn1 Ir1'
_cell_volume   92.0
_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  0.54  0.23  0.67  1.0
  Tl  Tl3  1  0.54  0.77  0.67  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.08  0.0  0.0  1.0

data_Tl2SnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   110.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SnIr
_chemical_formula_sum   'Tl2 Sn1 Ir1'
_cell_volume   92.0
_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  0.67  0.54  0.23  1.0
  Tl  Tl1  1  0.67  0.54  0.77  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.08  0.0  1.0

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