data_[Mg1Sc2Nb1N4]
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
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.4354]
_cell_length_b [3.1464]
_cell_length_c [5.4566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MgSc2NbN4]
_chemical_formula_sum '[Mg1 Sc2 Nb1 N4]'
_cell_volume [88.2245]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1
  Sc  Sc1  1  0.5000  0.0000  0.5000  1
  Sc  Sc2  1  0.5000  0.5000  0.0000  1
  Nb  Nb3  1  0.0000  0.0000  0.0000  1
  N  N4  2  0.2445  0.0000  0.7595  1
  N  N5  2  0.2459  0.5000  0.2456  1
]