data_[Nd3Ti6Al3Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3274]
_cell_length_b [4.3274]
_cell_length_c [25.8087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdTi2AlIr4]
_chemical_formula_sum '[Nd3 Ti6 Al3 Ir12]'
_cell_volume [418.5576]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Ti  Ti1  6  0.0000  0.0000  0.2374  1
  Al  Al2  3  -0.0000  -0.0000  0.5000  1
  Ir  Ir3  6  0.0000  0.0000  0.1337  1
  Ir  Ir4  6  0.0000  0.0000  0.4033  1
]