data_[Nd16Tl4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [19.5657]
_cell_length_b [5.2446]
_cell_length_c [6.9806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd8Tl2Ir]
_chemical_formula_sum '[Nd16 Tl4 Ir2]'
_cell_volume [685.6418]
_cell_formula_units_Z [2]
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
[
  Nd  Nd0  4  0.0169  0.0000  0.7869  1
  Nd  Nd1  4  0.0885  0.5000  0.4441  1
  Nd  Nd2  4  0.1476  0.5000  0.9817  1
  Nd  Nd3  4  0.2112  0.0000  0.3153  1
  Tl  Tl4  4  0.1795  0.0000  0.7422  1
  Ir  Ir5  2  0.0000  0.5000  0.0000  1
]