data_[Sc8Al12Mo16N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3505]
_cell_length_b [5.4197]
_cell_length_c [13.5894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2Al3Mo4N3]
_chemical_formula_sum '[Sc8 Al12 Mo16 N12]'
_cell_volume [670.3202]
_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
[
  Sc  Sc0  8  0.0482  0.4163  0.8930  1
  Al  Al1  8  0.2378  0.3456  0.2501  1
  Al  Al2  4  0.0000  0.0588  0.2500  1
  Mo  Mo3  8  0.1112  0.0741  0.0776  1
  Mo  Mo4  8  0.2185  0.0872  0.4218  1
  N  N5  8  0.0763  0.2706  0.4999  1
  N  N6  4  0.2500  0.2500  0.0000  1
]