data_[Zr10Sc2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [13.9732]
_cell_length_b [3.2968]
_cell_length_c [6.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr5ScN4]
_chemical_formula_sum '[Zr10 Sc2 N8]'
_cell_volume [295.2578]
_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
[
  Zr  Zr0  4  0.1631  0.0000  0.8470  1.0
  Zr  Zr1  4  0.1668  0.0000  0.3179  1.0
  Zr  Zr2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  2  0.0000  0.5000  0.0000  1.0
  N  N4  4  0.0031  0.0000  0.2500  1.0
  N  N5  4  0.1659  0.5000  0.0837  1.0
]