data_[K4Sc4Ag4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.1198]
_cell_length_b [3.9422]
_cell_length_c [10.6383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KScAgSe3]
_chemical_formula_sum '[K4 Sc4 Ag4 Se12]'
_cell_volume [634.1021]
_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
[
  K  K0  4  0.2336  0.2500  0.5498  1
  Sc  Sc1  4  0.0199  0.2500  0.8449  1
  Ag  Ag2  4  0.0191  0.7500  0.5956  1
  Se  Se3  4  0.0932  0.2500  0.0766  1
  Se  Se4  4  0.0947  0.7500  0.3598  1
  Se  Se5  4  0.1354  0.7500  0.7763  1
]