data_[Sr3Mg3Tl6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [R3]
_cell_length_a [8.4345]
_cell_length_b [8.4345]
_cell_length_c [21.3695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrMg(TlI3)2]
_chemical_formula_sum '[Sr3 Mg3 Tl6 I18]'
_cell_volume [1316.5837]
_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
[
  Sr  Sr0  3  0.0000  0.0000  0.1788  1.0
  Mg  Mg1  3  0.0000  0.0000  0.6774  1.0
  Tl  Tl2  3  0.0000  0.0000  0.4708  1.0
  Tl  Tl3  3  0.0000  0.0000  0.9732  1.0
  I  I4  9  0.0135  0.4103  0.4193  1.0
  I  I5  9  0.0815  0.7197  0.2601  1.0
]