data_TlSnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   5.2
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSnIr2
_chemical_formula_sum   'Tl1 Sn1 Ir2'
_cell_volume   74.67
_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  0.56  0.6  0.16  1.0
  Sn  Sn2  1  0.0  0.0  0.31  1.0
  Ir  Ir0  1  0.56  0.0  0.52  1.0
  Ir  Ir1  1  0.0  0.6  0.48  1.0

data_TlSnIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.59
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSnIr2
_chemical_formula_sum   'Tl1 Sn1 Ir2'
_cell_volume   74.67
_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  0.44  0.84  0.4  1.0
  Sn  Sn1  1  0.0  0.69  0.0  1.0
  Ir  Ir2  1  0.0  0.52  0.4  1.0
  Ir  Ir3  1  0.44  0.48  0.0  1.0

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