data_[Tl14In6]
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 [P6_3mc]
_cell_length_a [9.6544]
_cell_length_b [9.6544]
_cell_length_c [8.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Tl7In3]
_chemical_formula_sum '[Tl14 In6]'
_cell_volume [646.6839]
_cell_formula_units_Z [2]
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  0.0768  0.5384  0.8399  1.0
  Tl  Tl1  6  0.1255  0.2511  0.5277  1.0
  Tl  Tl2  2  0.3333  0.6667  0.5056  1.0
  In  In3  6  0.2180  0.4359  0.1612  1.0
]