data_[Zr8Sc16Ge12N12]
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
  Ge  2.0100  1.2500  0.7700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7477]
_cell_length_b [5.6357]
_cell_length_c [13.9804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Sc4(GeN)3]
_chemical_formula_sum '[Zr8 Sc16 Ge12 N12]'
_cell_volume [747.0358]
_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
[
  Zr  Zr0  8  0.0536  0.4155  0.4091  1
  Sc  Sc1  8  0.1136  0.0811  0.5898  1
  Sc  Sc2  8  0.2196  0.0840  0.9102  1
  Ge  Ge3  8  0.1655  0.4101  0.7498  1
  Ge  Ge4  4  0.0000  0.0733  0.2500  1
  N  N5  8  0.0841  0.2476  0.0000  1
  N  N6  4  0.2500  0.2500  0.5000  1
]