data_[La16Si24Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.3249]
_cell_length_b [8.7253]
_cell_length_c [14.3975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [La2Si3Ir]
_chemical_formula_sum '[La16 Si24 Ir8]'
_cell_volume [1045.7885]
_cell_formula_units_Z [8]
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  0.0000  0.2464  0.5000  1.0
  La  La1  8  0.2500  0.2500  0.2500  1.0
  Si  Si2  16  0.2488  0.0000  0.0836  1.0
  Si  Si3  8  0.0000  0.0000  0.1669  1.0
  Ir  Ir4  8  0.0000  0.0000  0.3335  1.0
]