data_[Cs12Tl8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1141]
_cell_length_b [12.0718]
_cell_length_c [8.5760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3(TlSe2)2]
_chemical_formula_sum '[Cs12 Tl8 Se16]'
_cell_volume [1556.7552]
_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
[
  Cs  Cs0  8  0.1280  0.1301  0.5881  1.0
  Cs  Cs1  4  0.0000  0.3889  0.2500  1.0
  Tl  Tl2  8  0.2014  0.3816  0.9236  1.0
  Se  Se3  8  0.1204  0.1852  0.0123  1.0
  Se  Se4  8  0.1692  0.4360  0.6021  1.0
]