data_TlCd2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Ir
_chemical_formula_sum   'Tl1 Cd2 Ir1'
_cell_volume   87.07
_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  0.23  1.0
  Cd  Cd0  1  0.6  0.6  0.81  1.0
  Cd  Cd1  1  0.6  0.6  0.65  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

data_TlCd2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCd2Ir
_chemical_formula_sum   'Tl2 Cd4 Ir2'
_cell_volume   174.14
_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  0.23  1.0
  Cd  Cd1  2  0.1  0.5  0.65  1.0
  Cd  Cd2  2  0.1  0.5  0.81  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

Tl Cd Cd Ir
Tl Cd Cd Ir 0 3 o o o 1 2 o o o 