data_[Sc4Ag6Sn2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8164]
_cell_length_b [3.9786]
_cell_length_c [8.0010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Ag3SnSe6]
_chemical_formula_sum '[Sc4 Ag6 Sn2 Se12]'
_cell_volume [552.0682]
_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
[
  Sc  Sc0  4  0.1689  0.0000  0.3389  1.0
  Ag  Ag1  4  0.1679  0.0000  0.8369  1.0
  Ag  Ag2  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
  Se  Se4  4  0.0058  0.0000  0.2611  1.0
  Se  Se5  4  0.1659  0.5000  0.0978  1.0
  Se  Se6  4  0.1741  0.5000  0.5781  1.0
]