data_[Cs12Mg6Sc6I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5136]
_cell_length_b [8.5136]
_cell_length_c [42.4983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2MgScI6]
_chemical_formula_sum '[Cs12 Mg6 Sc6 I36]'
_cell_volume [2667.6310]
_cell_formula_units_Z [6]
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
[
  Cs  Cs0  6  0.0000  0.0000  0.1206  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2967  1.0
  Mg  Mg2  3  -0.0000  -0.0000  0.5000  1.0
  Mg  Mg3  3  0.0000  0.0000  0.0000  1.0
  Sc  Sc4  6  0.0000  0.0000  0.4161  1.0
  I  I5  18  0.0030  0.5015  0.2903  1.0
  I  I6  18  0.0111  0.5055  0.1254  1.0
]