data_[Ce2Zr6Sc4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6887]
_cell_length_b [9.8725]
_cell_length_c [5.7307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeZr3Sc2N6]
_chemical_formula_sum '[Ce2 Zr6 Sc4 N12]'
_cell_volume [303.9164]
_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
[
  Ce  Ce0  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr1  4  0.0000  0.1687  0.5000  1.0
  Zr  Zr2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  4  0.0000  0.3333  0.0000  1.0
  N  N4  8  0.2427  0.3278  0.7435  1.0
  N  N5  4  0.2404  0.5000  0.2532  1.0
]