data_[Sc16P4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3936]
_cell_length_b [10.8599]
_cell_length_c [11.1575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc4PN2]
_chemical_formula_sum '[Sc16 P4 N8]'
_cell_volume [411.1968]
_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  0.2360  0.6086  1.0
  Sc  Sc1  4  0.0000  0.0699  0.2500  1.0
  Sc  Sc2  4  0.0000  0.5000  0.0000  1.0
  P  P3  4  0.0000  0.3914  0.2500  1.0
  N  N4  8  0.0000  0.1362  0.0598  1.0
]