data_[Cs4Sc4Ag4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0485]
_cell_length_b [13.6422]
_cell_length_c [11.1822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsScAgI5]
_chemical_formula_sum '[Cs4 Sc4 Ag4 I20]'
_cell_volume [1435.8116]
_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
[
  Cs  Cs0  4  0.0000  0.3497  0.7500  1.0
  Sc  Sc1  4  0.0000  0.0000  0.0000  1.0
  Ag  Ag2  4  0.0000  0.3126  0.2500  1.0
  I  I3  8  0.1021  0.1949  0.0893  1.0
  I  I4  8  0.2080  0.4307  0.4432  1.0
  I  I5  4  0.0000  0.0640  0.7500  1.0
]