data_[Li4Ca4Tl8Cl20]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1744]
_cell_length_b [18.1765]
_cell_length_c [13.8931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCaTl2Cl5]
_chemical_formula_sum '[Li4 Ca4 Tl8 Cl20]'
_cell_volume [1054.1546]
_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  0.4449  0.4355  1.0
  Ca  Ca1  4  0.0000  0.2046  0.0279  1.0
  Tl  Tl2  4  0.0000  0.0947  0.6683  1.0
  Tl  Tl3  4  0.0000  0.1300  0.3240  1.0
  Cl  Cl4  4  0.0000  0.0513  0.0242  1.0
  Cl  Cl5  4  0.0000  0.2861  0.6587  1.0
  Cl  Cl6  4  0.0000  0.3128  0.3969  1.0
  Cl  Cl7  4  0.0000  0.3533  0.0028  1.0
  Cl  Cl8  4  0.0000  0.4970  0.7855  1.0
]