data_[Cs4Tl2P2I12]
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
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7141]
_cell_length_b [8.7301]
_cell_length_c [15.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2TlPI6]
_chemical_formula_sum '[Cs4 Tl2 P2 I12]'
_cell_volume [940.1058]
_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  0.2411  0.0341  0.2496  1.0
  Tl  Tl1  2  0.5000  0.0000  0.0000  1.0
  P  P2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.1771  0.2431  0.9813  1.0
  I  I4  4  0.2315  0.6972  0.9763  1.0
  I  I5  4  0.2686  0.5022  0.2267  1.0
]