data_TlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.47
_cell_length_c   2.47
_cell_angle_alpha   85.32
_cell_angle_beta   73.25
_cell_angle_gamma   21.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIr2
_chemical_formula_sum   'Tl1 Ir2'
_cell_volume   31.82
_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  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.14  0.19  0.51  1.0
  Ir  Ir1  1  0.14  0.19  0.22  1.0

data_TlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.28
_cell_length_b   2.47
_cell_length_c   6.47
_cell_angle_alpha   85.32
_cell_angle_beta   79.83
_cell_angle_gamma   62.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIr2
_chemical_formula_sum   'Tl1 Ir2'
_cell_volume   31.82
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.55  0.64  0.67  1.0
  Ir  Ir2  1  0.84  0.35  0.67  1.0

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