data_[Na4Mg4Tl8I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [4.4957]
_cell_length_b [19.9948]
_cell_length_c [16.2939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaMgTl2I5]
_chemical_formula_sum '[Na4 Mg4 Tl8 I20]'
_cell_volume [1464.6660]
_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  0.4503  0.4501  1.0
  Mg  Mg1  4  0.0000  0.2282  0.0295  1.0
  Tl  Tl2  4  0.0000  0.0830  0.6479  1.0
  Tl  Tl3  4  0.0000  0.1337  0.2919  1.0
  I  I4  4  0.0000  0.0838  0.0700  1.0
  I  I5  4  0.0000  0.2563  0.6561  1.0
  I  I6  4  0.0000  0.2928  0.4105  1.0
  I  I7  4  0.0000  0.3721  0.9912  1.0
  I  I8  4  0.0000  0.4970  0.7768  1.0
]