data_[Mg2Sc6N2]
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 [Pm]
_cell_length_a [5.6072]
_cell_length_b [3.2269]
_cell_length_c [10.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgSc3N]
_chemical_formula_sum '[Mg2 Sc6 N2]'
_cell_volume [192.2704]
_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
[
  Mg  Mg0  1  0.7730  0.0000  0.5265  1.0
  Mg  Mg1  1  0.8757  0.5000  0.2731  1.0
  Sc  Sc2  1  0.1121  0.5000  0.0144  1.0
  Sc  Sc3  1  0.1970  0.0000  0.7843  1.0
  Sc  Sc4  1  0.2723  0.5000  0.5205  1.0
  Sc  Sc5  1  0.3636  0.0000  0.2767  1.0
  Sc  Sc6  1  0.6044  0.0000  0.0159  1.0
  Sc  Sc7  1  0.6942  0.5000  0.7847  1.0
  N  N8  1  0.4045  0.5000  0.8989  1.0
  N  N9  1  0.8972  0.0000  0.8963  1.0
]