data_[Sc8Mo16P12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7246]
_cell_length_b [5.6990]
_cell_length_c [11.7799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2Mo4(PN)3]
_chemical_formula_sum '[Sc8 Mo16 P12 N12]'
_cell_volume [628.8168]
_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  0.0518  0.4149  0.3942  1
  Mo  Mo1  8  0.1142  0.0661  0.5907  1
  Mo  Mo2  8  0.2104  0.0878  0.9094  1
  P  P3  8  0.1783  0.3974  0.7486  1
  P  P4  4  0.0000  0.0612  0.2500  1
  N  N5  8  0.0778  0.2652  0.9996  1
  N  N6  4  0.2500  0.2500  0.5000  1
]