data_[Sc4Ni4Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6681]
_cell_length_b [4.3674]
_cell_length_c [7.5329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScNiSn]
_chemical_formula_sum '[Sc4 Ni4 Sn4]'
_cell_volume [219.3738]
_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  4  0.0107  0.2500  0.2916  1.0
  Ni  Ni1  4  0.2088  0.7500  0.0839  1.0
  Sn  Sn2  4  0.1982  0.2500  0.9129  1.0
]