data_[Na4Ca4Tl8Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [4.2294]
_cell_length_b [17.8402]
_cell_length_c [14.5590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaCaTl2Cl5]
_chemical_formula_sum '[Na4 Ca4 Tl8 Cl20]'
_cell_volume [1098.5186]
_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  0.4667  0.4519  1
  Ca  Ca1  4  0.0000  0.2194  0.0248  1
  Tl  Tl2  4  0.0000  0.0861  0.6649  1
  Tl  Tl3  4  0.0000  0.1376  0.3003  1
  Cl  Cl4  4  0.0000  0.0674  0.0561  1
  Cl  Cl5  4  0.0000  0.2691  0.6514  1
  Cl  Cl6  4  0.0000  0.3059  0.4047  1
  Cl  Cl7  4  0.0000  0.3712  0.9933  1
  Cl  Cl8  4  0.0000  0.4917  0.7765  1
]