data_[Sc2Ni4Sn4]
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 [Pmmn]
_cell_length_a [4.4124]
_cell_length_b [4.4967]
_cell_length_c [9.1560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Sc(NiSn)2]
_chemical_formula_sum '[Sc2 Ni4 Sn4]'
_cell_volume [181.6686]
_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  2  0.0000  0.5000  0.8294  1.0
  Ni  Ni1  2  0.0000  0.0000  0.0004  1.0
  Ni  Ni2  2  0.0000  0.0000  0.6697  1.0
  Sn  Sn3  2  0.0000  0.5000  0.1633  1.0
  Sn  Sn4  2  0.0000  0.5000  0.5002  1.0
]