data_[Sc4Se2N4]
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 [P6_3/mmc]
_cell_length_a [3.6258]
_cell_length_b [3.6258]
_cell_length_c [13.5890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sc2SeN2]
_chemical_formula_sum '[Sc4 Se2 N4]'
_cell_volume [154.7105]
_cell_formula_units_Z [2]
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  4  0.3333  0.6667  0.9082  1
  Se  Se1  2  0.0000  0.0000  0.2500  1
  N  N2  4  0.3333  0.6667  0.4315  1
]