data_[Sr4Li4Tl8I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.7712]
_cell_length_b [20.5919]
_cell_length_c [15.4198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrLiTl2I5]
_chemical_formula_sum '[Sr4 Li4 Tl8 I20]'
_cell_volume [1514.9654]
_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
[
  Sr  Sr0  4  0.0000  0.2043  0.0327  1.0
  Li  Li1  4  0.0000  0.4440  0.4282  1.0
  Tl  Tl2  4  0.0000  0.0934  0.6665  1.0
  Tl  Tl3  4  0.0000  0.1247  0.3308  1.0
  I  I4  4  0.0000  0.0436  0.0240  1.0
  I  I5  4  0.0000  0.2843  0.6796  1.0
  I  I6  4  0.0000  0.3095  0.3853  1.0
  I  I7  4  0.0000  0.3620  0.0050  1.0
  I  I8  4  0.0000  0.4942  0.7719  1.0
]