data_[La18Tl36In3]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5174]
_cell_length_b [14.5174]
_cell_length_c [9.7554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La6Tl12In]
_chemical_formula_sum '[La18 Tl36 In3]'
_cell_volume [1780.5422]
_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  18  0.0438  0.2024  0.7620  1
  Tl  Tl1  18  0.0518  0.2576  0.0939  1
  Tl  Tl2  18  0.0589  0.2315  0.4198  1
  In  In3  3  0.0000  0.0000  0.0000  1
]