data_[Na4Er4Tl4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [8.6878]
_cell_length_b [12.8556]
_cell_length_c [10.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaErTlCl5]
_chemical_formula_sum '[Na4 Er4 Tl4 Cl20]'
_cell_volume [1052.0403]
_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
[
  Na  Na0  4  0.0000  0.3128  0.2500  1.0
  Er  Er1  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.3497  0.7500  1.0
  Cl  Cl3  8  0.1025  0.1875  0.0898  1.0
  Cl  Cl4  8  0.1903  0.4496  0.4375  1.0
  Cl  Cl5  4  0.0000  0.0671  0.7500  1.0
]