data_[La24Tl8Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8445]
_cell_length_b [14.9449]
_cell_length_c [6.9924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La3TlIr]
_chemical_formula_sum '[La24 Tl8 Ir8]'
_cell_volume [1329.4718]
_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  0.0897  0.3650  0.0424  1.0
  La  La1  8  0.1265  0.0748  0.1160  1.0
  La  La2  8  0.1319  0.1998  0.6089  1.0
  Tl  Tl3  8  0.1645  0.4257  0.5184  1.0
  Ir  Ir4  4  0.0000  0.0688  0.7500  1.0
  Ir  Ir5  4  0.0000  0.2267  0.2500  1.0
]