data_[Zr8Sc10N20]
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 [10.2233]
_cell_length_b [4.4979]
_cell_length_c [10.2141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4Sc5N10]
_chemical_formula_sum '[Zr8 Sc10 N20]'
_cell_volume [469.6832]
_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  0.0937  0.5000  0.1960  1.0
  Zr  Zr1  4  0.1987  0.5000  0.9032  1.0
  Sc  Sc2  4  0.1000  0.0000  0.7004  1.0
  Sc  Sc3  4  0.1983  0.0000  0.4035  1.0
  Sc  Sc4  2  0.0000  0.5000  0.5000  1.0
  N  N5  4  0.1001  0.5000  0.7018  1.0
  N  N6  4  0.1051  0.0000  0.2129  1.0
  N  N7  4  0.1994  0.5000  0.4005  1.0
  N  N8  4  0.2141  0.0000  0.8961  1.0
  N  N9  2  0.0000  0.0000  0.5000  1.0
  N  N10  2  0.0000  0.5000  0.0000  1.0
]