data_Tl3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Ir
_chemical_formula_sum   'Tl3 Ir1'
_cell_volume   98.67
_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  Tl1  1  0.63  0.63  0.49  1.0
  Tl  Tl2  1  0.0  0.0  0.66  1.0
  Tl  Tl3  1  0.63  0.63  0.83  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Tl3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl3Ir
_chemical_formula_sum   'Tl6 Ir2'
_cell_volume   197.34
_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  0.66  1.0
  Tl  Tl1  2  0.13  0.5  0.49  1.0
  Tl  Tl2  2  0.13  0.5  0.83  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

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