data_[La12Nd4Tl4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6043]
_cell_length_b [7.7392]
_cell_length_c [6.1631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3NdTlIr]
_chemical_formula_sum '[La12 Nd4 Tl4 Ir4]'
_cell_volume [741.8398]
_cell_formula_units_Z [4]
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
[
  La  La0  8  0.1208  0.2480  0.1093  1.0
  La  La1  4  0.1793  0.0000  0.6618  1.0
  Nd  Nd2  4  0.0000  0.3032  0.5000  1.0
  Tl  Tl3  4  0.1948  0.5000  0.6974  1.0
  Ir  Ir4  4  0.0002  0.0000  0.2389  1.0
]