data_[La24Bi8Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Bi  2.0200  1.6000  1.0350
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5305]
_cell_length_b [11.2409]
_cell_length_c [7.7009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La3BiIr]
_chemical_formula_sum '[La24 Bi8 Ir8]'
_cell_volume [1307.3525]
_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  0.1210  0.4231  0.5105  1.0
  La  La1  8  0.1223  0.0609  0.7052  1.0
  La  La2  8  0.1734  0.2624  0.1436  1.0
  Bi  Bi3  4  0.0000  0.1739  0.2500  1.0
  Bi  Bi4  4  0.0000  0.3364  0.7500  1.0
  Ir  Ir5  8  0.2469  0.4371  0.9100  1.0
]