data_[Ce8Sc4Mo4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4161]
_cell_length_b [13.4911]
_cell_length_c [10.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2ScMoN5]
_chemical_formula_sum '[Ce8 Sc4 Mo4 N20]'
_cell_volume [469.9755]
_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
[
  Ce  Ce0  4  0.0000  0.1142  0.6863  1.0
  Ce  Ce1  4  0.0000  0.1469  0.2971  1.0
  Sc  Sc2  4  0.0000  0.2126  0.0063  1.0
  Mo  Mo3  4  0.0000  0.4727  0.4617  1.0
  N  N4  4  0.0000  0.0481  0.0493  1.0
  N  N5  4  0.0000  0.2820  0.6632  1.0
  N  N6  4  0.0000  0.3212  0.3730  1.0
  N  N7  4  0.0000  0.3718  0.0045  1.0
  N  N8  4  0.0000  0.4885  0.7826  1.0
]