data_[Sc20Se8N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.1213]
_cell_length_b [10.3226]
_cell_length_c [12.2201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc5Se2N]
_chemical_formula_sum '[Sc20 Se8 N4]'
_cell_volume [646.0257]
_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  8  0.0000  0.0627  0.1301  1
  Sc  Sc1  8  0.0000  0.3663  0.1229  1
  Sc  Sc2  4  0.0000  0.3068  0.7500  1
  Se  Se3  8  0.0000  0.1826  0.5588  1
  N  N4  4  0.0000  0.2191  0.2500  1
]