data_[Cs16Sc8Ge8Te32]
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
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.9508]
_cell_length_b [15.5168]
_cell_length_c [27.5637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2ScGeTe4]
_chemical_formula_sum '[Cs16 Sc8 Ge8 Te32]'
_cell_volume [2972.8426]
_cell_formula_units_Z [8]
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  16  0.0000  0.0000  0.1804  1
  Sc  Sc1  8  0.0000  0.0000  0.0000  1
  Ge  Ge2  8  0.0000  0.0000  0.5000  1
  Te  Te3  32  0.0043  0.1492  0.6960  1
]