data_[Li4Er4Tl4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Er  1.2400  1.7500  1.0300
  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 [8.8787]
_cell_length_b [12.0375]
_cell_length_c [9.9546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiErTlCl5]
_chemical_formula_sum '[Li4 Er4 Tl4 Cl20]'
_cell_volume [974.7129]
_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  0.3089  0.7500  1.0
  Er  Er1  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.3491  0.2500  1.0
  Cl  Cl3  8  0.1048  0.1977  0.6072  1.0
  Cl  Cl4  8  0.1952  0.4353  0.9229  1.0
  Cl  Cl5  4  0.0000  0.0743  0.2500  1.0
]