data_[Tl18In21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2853]
_cell_length_b [6.2853]
_cell_length_c [34.4903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl6In7]
_chemical_formula_sum '[Tl18 In21]'
_cell_volume [1179.9947]
_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
[
  Tl  Tl0  6  0.0000  0.0000  0.1654  1.0
  Tl  Tl1  6  0.0000  0.0000  0.3478  1.0
  Tl  Tl2  6  0.0000  0.0000  0.4523  1.0
  In  In3  18  0.0022  0.5011  0.4109  1.0
  In  In4  3  0.0000  0.0000  0.0000  1.0
]