data_[Cs1Pa1Tl2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pa  1.5000  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5562]
_cell_length_b [10.8912]
_cell_length_c [8.3271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsPa(TlI4)2]
_chemical_formula_sum '[Cs1 Pa1 Tl2 I8]'
_cell_volume [684.3256]
_cell_formula_units_Z [1]
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  0.0000  0.5000  0.0000  1
  Pa  Pa1  1  0.0000  0.0000  0.0000  1
  Tl  Tl2  2  0.5000  0.2751  0.5000  1
  I  I3  4  0.1405  0.1918  0.7874  1
  I  I4  2  0.3309  0.0000  0.2011  1
  I  I5  2  0.4446  0.5000  0.2455  1
]