data_[Sr4Sc4Ag4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [C2/m]
_cell_length_a [17.6637]
_cell_length_b [4.0198]
_cell_length_c [8.5573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrScAgSe3]
_chemical_formula_sum '[Sr4 Sc4 Ag4 Se12]'
_cell_volume [593.5491]
_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
[
  Sr  Sr0  4  0.1332  0.0000  0.5737  1
  Sc  Sc1  4  0.1667  0.0000  0.0862  1
  Ag  Ag2  4  0.0294  0.5000  0.2125  1
  Se  Se3  4  0.1745  0.5000  0.8720  1
  Se  Se4  4  0.1845  0.5000  0.3132  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]