data_[Cs2Tl2Se4]
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 [P1]
_cell_length_a [5.7454]
_cell_length_b [6.2348]
_cell_length_c [9.3532]
_cell_angle_alpha [77.9286]
_cell_angle_beta [83.5372]
_cell_angle_gamma [88.7761]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsTlSe2]
_chemical_formula_sum '[Cs2 Tl2 Se4]'
_cell_volume [325.5524]
_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  1  0.5338  0.0701  0.0728  1.0
  Cs  Cs1  1  0.5949  0.6796  0.6671  1.0
  Tl  Tl2  1  0.0715  0.5152  0.2244  1.0
  Tl  Tl3  1  0.1255  0.2035  0.5878  1.0
  Se  Se4  1  0.0434  0.4656  0.9121  1.0
  Se  Se5  1  0.0613  0.8617  0.8706  1.0
  Se  Se6  1  0.6504  0.2543  0.4086  1.0
  Se  Se7  1  0.9512  0.9951  0.3523  1.0
]