data_[Cs1Zr1Tl2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  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 [6.9358]
_cell_length_b [10.9995]
_cell_length_c [8.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsZr(TlI4)2]
_chemical_formula_sum '[Cs1 Zr1 Tl2 I8]'
_cell_volume [613.7620]
_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  1.0
  Zr  Zr1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.5000  0.2211  0.5000  1.0
  I  I3  4  0.2446  0.1885  0.8717  1.0
  I  I4  2  0.2163  0.0000  0.3089  1.0
  I  I5  2  0.2442  0.5000  0.4924  1.0
]