data_[Cs6Tl8Se8]
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 [Amm2]
_cell_length_a [12.3323]
_cell_length_b [4.7009]
_cell_length_c [14.9457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cs3(TlSe)4]
_chemical_formula_sum '[Cs6 Tl8 Se8]'
_cell_volume [866.4429]
_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
[
  Cs  Cs0  4  0.3255  0.0000  0.3713  1.0
  Cs  Cs1  2  0.0000  0.0000  0.2916  1.0
  Tl  Tl2  4  0.2475  0.0000  0.0702  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5946  1.0
  Tl  Tl4  2  0.5000  0.0000  0.6464  1.0
  Se  Se5  4  0.2310  0.0000  0.6976  1.0
  Se  Se6  2  0.0000  0.0000  0.9763  1.0
  Se  Se7  2  0.5000  0.0000  0.0115  1.0
]