data_[Sc3Ti12Ni15Sn15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2254]
_cell_length_b [4.2254]
_cell_length_c [52.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScTi4(NiSn)5]
_chemical_formula_sum '[Sc3 Ti12 Ni15 Sn15]'
_cell_volume [804.7193]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.9506  1.0
  Ti  Ti1  3  0.0000  0.0000  0.1495  1.0
  Ti  Ti2  3  0.0000  0.0000  0.3510  1.0
  Ti  Ti3  3  0.0000  0.0000  0.5487  1.0
  Ti  Ti4  3  0.0000  0.0000  0.7504  1.0
  Ni  Ni5  3  0.0000  0.0000  0.0024  1.0
  Ni  Ni6  3  0.0000  0.0000  0.1986  1.0
  Ni  Ni7  3  0.0000  0.0000  0.4009  1.0
  Ni  Ni8  3  0.0000  0.0000  0.5981  1.0
  Ni  Ni9  3  0.0000  0.0000  0.7998  1.0
  Sn  Sn10  3  0.0000  0.0000  0.0513  1.0
  Sn  Sn11  3  0.0000  0.0000  0.2479  1.0
  Sn  Sn12  3  0.0000  0.0000  0.4502  1.0
  Sn  Sn13  3  0.0000  0.0000  0.6514  1.0
  Sn  Sn14  3  0.0000  0.0000  0.8492  1.0
]