data_[La3In18Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.4524]
_cell_length_b [12.4524]
_cell_length_c [9.3996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La(InAu2)6]
_chemical_formula_sum '[La3 In18 Au36]'
_cell_volume [1262.2374]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  In  In1  18  0.0640  0.5320  0.2394  1.0
  Au  Au2  18  0.0000  0.3873  0.5000  1.0
  Au  Au3  18  0.0812  0.1623  0.2725  1.0
]