data_[Tl2In10Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.2162]
_cell_length_b [4.0529]
_cell_length_c [10.0406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlIn5Se8]
_chemical_formula_sum '[Tl2 In10 Se16]'
_cell_volume [807.2885]
_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  2  0.0000  0.5000  0.5000  1.0
  In  In1  4  0.1338  0.5000  0.8774  1.0
  In  In2  4  0.2242  0.5000  0.3419  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  4  0.0572  0.0000  0.7621  1.0
  Se  Se5  4  0.0895  0.5000  0.1075  1.0
  Se  Se6  4  0.1620  0.0000  0.4626  1.0
  Se  Se7  4  0.2441  0.0000  0.1613  1.0
]