data_[Tl7In9]
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 [8.5471]
_cell_length_b [8.5471]
_cell_length_c [19.7721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Tl7In9]
_chemical_formula_sum '[Tl7 In9]'
_cell_volume [1250.8848]
_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  0.2076  0.4152  0.6222  1
  Tl  Tl1  1  0.0000  0.0000  0.4882  1
  In  In2  6  0.2081  0.4161  0.3808  1
  In  In3  3  0.0000  0.5000  0.4980  1
]