data_[Tl12In8Se16]
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 [14.9552]
_cell_length_b [11.4994]
_cell_length_c [6.6567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3(InSe2)2]
_chemical_formula_sum '[Tl12 In8 Se16]'
_cell_volume [1143.4009]
_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  0.1026  0.1221  0.9627  1
  Tl  Tl1  4  0.0000  0.3886  0.2500  1
  In  In2  8  0.2078  0.3823  0.5882  1
  Se  Se3  8  0.1207  0.1833  0.4732  1
  Se  Se4  8  0.1812  0.3952  0.9832  1
]