data_[Li6Sc2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [19.7860]
_cell_length_b [5.8559]
_cell_length_c [5.7225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li3ScN2]
_chemical_formula_sum '[Li6 Sc2 N4]'
_cell_volume [663.0317]
_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
[
  Li  Li0  4  0.3791  0.0808  0.4128  1
  Li  Li1  2  0.5000  0.3326  0.2289  1
  Sc  Sc2  2  0.5000  0.0967  0.8361  1
  N  N3  4  0.4308  0.1026  0.1294  1
]