data_[La12Tl12In8]
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 [Cmcm]
_cell_length_a [4.8075]
_cell_length_b [12.3413]
_cell_length_c [16.4415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La3Tl3In2]
_chemical_formula_sum '[La12 Tl12 In8]'
_cell_volume [975.4840]
_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  8  0.0000  0.0623  0.6104  1.0
  La  La1  4  0.0000  0.3420  0.7500  1.0
  Tl  Tl2  8  0.0000  0.3746  0.5378  1.0
  Tl  Tl3  4  0.0000  0.3936  0.2500  1.0
  In  In4  8  0.0000  0.2280  0.1137  1.0
]