data_[La8Si8Ir4]
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 [C2/m]
_cell_length_a [11.2580]
_cell_length_b [4.2514]
_cell_length_c [11.0547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Si2Ir]
_chemical_formula_sum '[La8 Si8 Ir4]'
_cell_volume [467.6943]
_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  4  0.1068  0.0000  0.8989  1.0
  La  La1  4  0.2119  0.5000  0.6430  1.0
  Si  Si2  4  0.0362  0.0000  0.4142  1.0
  Si  Si3  4  0.1028  0.5000  0.1139  1.0
  Ir  Ir4  4  0.0490  0.5000  0.3084  1.0
]