data_[Tl8In4Se12]
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/c]
_cell_length_a [13.6401]
_cell_length_b [6.6135]
_cell_length_c [8.1408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2InSe3]
_chemical_formula_sum '[Tl8 In4 Se12]'
_cell_volume [700.7704]
_cell_formula_units_Z [4]
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  8  0.1723  0.4952  0.0857  1.0
  In  In1  4  0.0000  0.0739  0.2500  1.0
  Se  Se2  8  0.1401  0.0003  0.0705  1.0
  Se  Se3  4  0.0000  0.4823  0.2500  1.0
]