data_[Sc8Nb4Zn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.0544]
_cell_length_b [4.0544]
_cell_length_c [19.6418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sc2NbZn]
_chemical_formula_sum '[Sc8 Nb4 Zn4]'
_cell_volume [322.8761]
_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
[
  Sc  Sc0  8  0.2499  0.2500  0.1250  1
  Nb  Nb1  4  0.0000  0.0000  0.0000  1
  Zn  Zn2  4  0.0000  0.0000  0.5000  1
]