data_[Sc16Zn4Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1003]
_cell_length_b [4.8002]
_cell_length_c [6.3188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8Zn2Ni]
_chemical_formula_sum '[Sc16 Zn4 Ni2]'
_cell_volume [460.4551]
_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
[
  Sc  Sc0  4  0.0229  0.0000  0.7839  1
  Sc  Sc1  4  0.0916  0.5000  0.4376  1
  Sc  Sc2  4  0.1587  0.5000  0.9616  1
  Sc  Sc3  4  0.1985  0.0000  0.2992  1
  Zn  Zn4  4  0.1814  0.0000  0.7084  1
  Ni  Ni5  2  0.0000  0.5000  0.0000  1
]