data_TlIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82
_cell_length_b   8.82
_cell_length_c   8.82
_cell_angle_alpha   21.14
_cell_angle_beta   21.14
_cell_angle_gamma   21.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIr2Pb
_chemical_formula_sum   'Tl1 Ir2 Pb1'
_cell_volume   78.05
_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  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.46  1.0
  Ir  Ir1  1  0.0  0.0  0.39  1.0
  Pb  Pb2  1  0.0  0.0  0.93  1.0

data_TlIr2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   3.23
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   102.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlIr2Pb
_chemical_formula_sum   'Tl2 Ir4 Pb2'
_cell_volume   156.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.54  1.0
  Ir  Ir2  2  0.0  0.0  0.61  1.0
  Pb  Pb3  2  0.0  0.0  0.07  1.0

Tl Ir Ir Pb
Tl Ir Ir Pb 0 3 o o - 1 2 o o o 