data_[Mg4Sc12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4965]
_cell_length_b [4.5287]
_cell_length_c [8.8751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgSc3N]
_chemical_formula_sum '[Mg4 Sc12 N4]'
_cell_volume [382.2143]
_cell_formula_units_Z [4]
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
[
  Mg  Mg0  4  0.1273  0.5000  0.4436  1.0
  Sc  Sc1  4  0.1084  0.0000  0.1763  1.0
  Sc  Sc2  4  0.1296  0.0000  0.6914  1.0
  Sc  Sc3  4  0.1386  0.5000  0.9381  1.0
  N  N4  4  0.1213  0.0000  0.9288  1.0
]