data_[Sc16Si4Ge4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.0010]
_cell_length_b [14.2478]
_cell_length_c [6.0019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc4SiGeN]
_chemical_formula_sum '[Sc16 Si4 Ge4 N4]'
_cell_volume [513.1691]
_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  0.2500  0.2500  0.0000  1.0
  Sc  Sc1  4  0.0000  0.0849  0.2500  1.0
  Sc  Sc2  4  0.0000  0.4136  0.2500  1.0
  Si  Si3  4  0.0000  0.1105  0.7500  1.0
  Ge  Ge4  4  0.0000  0.3912  0.7500  1.0
  N  N5  4  0.0000  0.2501  0.2500  1.0
]