data_[Cs4Tl8Se8]
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/m]
_cell_length_a [7.9219]
_cell_length_b [14.2509]
_cell_length_c [7.4442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs(TlSe)2]
_chemical_formula_sum '[Cs4 Tl8 Se8]'
_cell_volume [717.7369]
_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  4  0.0000  0.2403  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1255  0.5000  1.0
  Tl  Tl2  4  0.0394  0.5000  0.2775  1.0
  Se  Se3  4  0.0000  0.3352  0.5000  1.0
  Se  Se4  4  0.1037  0.0000  0.9241  1.0
]