data_[Nd12Be4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Be  1.5700  1.0500  0.5900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5138]
_cell_length_b [4.0209]
_cell_length_c [12.0261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3BeIr2]
_chemical_formula_sum '[Nd12 Be4 Ir8]'
_cell_volume [556.7641]
_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
[
  Nd  Nd0  4  0.0637  0.2500  0.6203  1
  Nd  Nd1  4  0.1250  0.7500  0.0556  1
  Nd  Nd2  4  0.2002  0.2500  0.3009  1
  Be  Be3  4  0.1267  0.2500  0.8690  1
  Ir  Ir4  4  0.0388  0.7500  0.8219  1
  Ir  Ir5  4  0.1931  0.7500  0.4741  1
]