data_[Sc4Si1P1N2]
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
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.2779]
_cell_length_b [3.2779]
_cell_length_c [12.7471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Sc4SiPN2]
_chemical_formula_sum '[Sc4 Si1 P1 N2]'
_cell_volume [118.6136]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.1633  1
  Sc  Sc1  2  0.3333  0.6667  0.3567  1
  Si  Si2  1  0.3333  0.6667  0.0000  1
  P  P3  1  0.0000  0.0000  0.5000  1
  N  N4  2  0.6667  0.3333  0.2588  1
]