data_[Sc4Ag6Ge2Se12]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6267]
_cell_length_b [3.9194]
_cell_length_c [7.8942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Ag3GeSe6]
_chemical_formula_sum '[Sc4 Ag6 Ge2 Se12]'
_cell_volume [529.6900]
_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  0.1653  0.0000  0.3399  1
  Ag  Ag1  4  0.1707  0.0000  0.8453  1
  Ag  Ag2  2  0.0000  0.5000  0.5000  1
  Ge  Ge3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.0036  0.0000  0.2469  1
  Se  Se5  4  0.1597  0.5000  0.0961  1
  Se  Se6  4  0.1746  0.5000  0.5849  1
]