data_TlCdIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdIr
_chemical_formula_sum   'Tl1 Cd1 Ir1'
_cell_volume   61.49
_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  0.55  0.9  0.72  1.0
  Cd  Cd0  1  0.0  0.0  0.24  1.0
  Ir  Ir1  1  0.0  0.79  0.43  1.0

data_TlCdIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdIr
_chemical_formula_sum   'Tl1 Cd1 Ir1'
_cell_volume   61.49
_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  0.55  0.9  0.72  1.0
  Cd  Cd1  1  0.0  0.0  0.24  1.0
  Ir  Ir2  1  0.0  0.79  0.43  1.0

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