data_[Tl9In5]
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 [P6mm]
_cell_length_a [10.1308]
_cell_length_b [10.1308]
_cell_length_c [18.8619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Tl9In5]
_chemical_formula_sum '[Tl9 In5]'
_cell_volume [1676.4924]
_cell_formula_units_Z [1]
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  0.1814  0.3628  0.5158  1
  Tl  Tl1  2  0.3333  0.6667  0.6048  1
  Tl  Tl2  1  0.0000  0.0000  0.5925  1
  In  In3  3  0.0000  0.5000  0.4343  1
  In  In4  2  0.3333  0.6667  0.4001  1
]