data_[Li4Ca4Tl8I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  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 [4.6346]
_cell_length_b [20.3279]
_cell_length_c [15.3308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCaTl2I5]
_chemical_formula_sum '[Li4 Ca4 Tl8 I20]'
_cell_volume [1444.3293]
_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
[
  Li  Li0  4  0.0000  0.4405  0.4347  1.0
  Ca  Ca1  4  0.0000  0.2073  0.0286  1.0
  Tl  Tl2  4  0.0000  0.0965  0.6661  1.0
  Tl  Tl3  4  0.0000  0.1265  0.3230  1.0
  I  I4  4  0.0000  0.0520  0.0346  1.0
  I  I5  4  0.0000  0.2820  0.6686  1.0
  I  I6  4  0.0000  0.3059  0.3885  1.0
  I  I7  4  0.0000  0.3596  0.0020  1.0
  I  I8  4  0.0000  0.4971  0.7779  1.0
]