data_[Y6Sc2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.9098]
_cell_length_b [6.8335]
_cell_length_c [5.9098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Y3ScN4]
_chemical_formula_sum '[Y6 Sc2 N8]'
_cell_volume [225.0261]
_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
[
  Y  Y0  2  0.0000  0.3728  0.2500  1
  Y  Y1  2  0.5000  0.1228  0.2500  1
  Y  Y2  2  0.5000  0.3723  0.7500  1
  Sc  Sc3  2  0.0000  0.1202  0.7500  1
  N  N4  4  0.2382  0.1178  0.5009  1
  N  N5  4  0.2475  0.3701  0.9946  1
]