data_[Sc4Ag4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.0334]
_cell_length_b [6.7793]
_cell_length_c [13.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ScAgSe2]
_chemical_formula_sum '[Sc4 Ag4 Se8]'
_cell_volume [364.4456]
_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  0.2258  0.2898  0.1288  1.0
  Ag  Ag1  4  0.0018  0.7948  0.1236  1.0
  Se  Se2  4  0.2189  0.4105  0.7734  1.0
  Se  Se3  4  0.2315  0.0257  0.9713  1.0
]