data_[K8Mg4Tl4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6338]
_cell_length_b [19.8016]
_cell_length_c [18.0954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2MgTlI5]
_chemical_formula_sum '[K8 Mg4 Tl4 I20]'
_cell_volume [1660.3868]
_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
[
  K  K0  4  0.0000  0.0590  0.6535  1.0
  K  K1  4  0.0000  0.1560  0.2648  1.0
  Mg  Mg2  4  0.0000  0.2512  0.0362  1.0
  Tl  Tl3  4  0.0000  0.4434  0.4382  1.0
  I  I4  4  0.0000  0.1072  0.0645  1.0
  I  I5  4  0.0000  0.2381  0.6551  1.0
  I  I6  4  0.0000  0.2652  0.4276  1.0
  I  I7  4  0.0000  0.3936  0.0167  1.0
  I  I8  4  0.0000  0.4771  0.7672  1.0
]