data_[Li4Mg4Tl8I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [4.4622]
_cell_length_b [20.3797]
_cell_length_c [15.2293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiMgTl2I5]
_chemical_formula_sum '[Li4 Mg4 Tl8 I20]'
_cell_volume [1384.9338]
_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
[
  Li  Li0  4  0.0000  0.4331  0.4426  1.0
  Mg  Mg1  4  0.0000  0.2136  0.0257  1.0
  Tl  Tl2  4  0.0000  0.0966  0.6623  1.0
  Tl  Tl3  4  0.0000  0.1282  0.3086  1.0
  I  I4  4  0.0000  0.0680  0.0497  1.0
  I  I5  4  0.0000  0.2741  0.6582  1.0
  I  I6  4  0.0000  0.3008  0.3939  1.0
  I  I7  4  0.0000  0.3554  0.9960  1.0
  I  I8  4  0.0000  0.4993  0.2871  1.0
]