data_[Mg3Tl6Cd3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.2785]
_cell_length_b [8.2785]
_cell_length_c [20.3666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgTl2CdI6]
_chemical_formula_sum '[Mg3 Tl6 Cd3 I18]'
_cell_volume [1208.8077]
_cell_formula_units_Z [3]
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
[
  Mg  Mg0  3  0.0000  0.0000  0.1813  1.0
  Tl  Tl1  3  0.0000  0.0000  0.4657  1.0
  Tl  Tl2  3  0.0000  0.0000  0.9625  1.0
  Cd  Cd3  3  0.0000  0.0000  0.6827  1.0
  I  I4  9  0.0847  0.7508  0.2572  1.0
  I  I5  9  0.0884  0.3455  0.7585  1.0
]