data_[Sc12Ag4N4]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.1156]
_cell_length_b [6.1156]
_cell_length_c [11.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Sc3AgN]
_chemical_formula_sum '[Sc12 Ag4 N4]'
_cell_volume [411.5928]
_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  0.2528  0.6164  1
  Sc  Sc1  4  0.0000  0.0000  0.1288  1
  Ag  Ag2  4  0.0000  0.5000  0.1231  1
  N  N3  2  0.0000  0.0000  0.5000  1
  N  N4  2  0.0000  0.5000  0.7500  1
]