data_[Li4Pr4Tl4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0390]
_cell_length_b [12.3149]
_cell_length_c [10.2902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiPrTlCl5]
_chemical_formula_sum '[Li4 Pr4 Tl4 Cl20]'
_cell_volume [1050.3879]
_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  0.3097  0.7500  1.0
  Pr  Pr1  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.3578  0.2500  1.0
  Cl  Cl3  8  0.1162  0.1985  0.6238  1.0
  Cl  Cl4  8  0.1841  0.4330  0.9241  1.0
  Cl  Cl5  4  0.0000  0.0881  0.2500  1.0
]