data_[Y2Sc4N6]
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 [Immm]
_cell_length_a [3.2871]
_cell_length_b [4.6841]
_cell_length_c [9.8854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YSc2N3]
_chemical_formula_sum '[Y2 Sc4 N6]'
_cell_volume [152.2086]
_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  0.5000  0.0000  1
  Sc  Sc1  4  0.0000  0.5000  0.3315  1
  N  N2  4  0.0000  0.0000  0.3237  1
  N  N3  2  0.0000  0.0000  0.0000  1
]