data_[Sc4Cu4Sn8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8972]
_cell_length_b [19.3437]
_cell_length_c [13.2265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScCuSn2Se5]
_chemical_formula_sum '[Sc4 Cu4 Sn8 Se20]'
_cell_volume [997.1069]
_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
[
  Sc  Sc0  4  0.0000  0.1867  0.0309  1
  Cu  Cu1  4  0.0000  0.4209  0.4396  1
  Sn  Sn2  4  0.0000  0.0636  0.2344  1
  Sn  Sn3  4  0.0000  0.1736  0.6943  1
  Se  Se4  4  0.0000  0.0421  0.0311  1
  Se  Se5  4  0.0000  0.3006  0.3906  1
  Se  Se6  4  0.0000  0.3179  0.6830  1
  Se  Se7  4  0.0000  0.3255  0.0486  1
  Se  Se8  4  0.0000  0.4677  0.2716  1
]