data_[Na4Tl8Cu4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3904]
_cell_length_b [21.7098]
_cell_length_c [14.4477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaTl2CuI5]
_chemical_formula_sum '[Na4 Tl8 Cu4 I20]'
_cell_volume [1377.0654]
_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  0.1994  0.0331  1.0
  Tl  Tl1  4  0.0000  0.1191  0.3284  1.0
  Tl  Tl2  4  0.0000  0.1358  0.6869  1.0
  Cu  Cu3  4  0.0000  0.4378  0.4221  1.0
  I  I4  4  0.0000  0.0392  0.0151  1.0
  I  I5  4  0.0000  0.2979  0.6887  1.0
  I  I6  4  0.0000  0.3214  0.3751  1.0
  I  I7  4  0.0000  0.3462  0.0082  1.0
  I  I8  4  0.0000  0.4967  0.2663  1.0
]