data_[Cs2Mg4Sc2I16]
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 [C2/m]
_cell_length_a [12.3692]
_cell_length_b [8.3271]
_cell_length_c [11.1602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsMg2ScI8]
_chemical_formula_sum '[Cs2 Mg4 Sc2 I16]'
_cell_volume [1143.4799]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1.0
  Mg  Mg1  4  0.1277  0.5000  0.7974  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
  I  I3  8  0.0215  0.2439  0.1892  1.0
  I  I4  4  0.1918  0.5000  0.5771  1.0
  I  I5  4  0.2331  0.0000  0.9913  1.0
]