data_[Sc3Al6Ni3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0127]
_cell_length_b [3.0127]
_cell_length_c [25.5780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScAl2Ni]
_chemical_formula_sum '[Sc3 Al6 Ni3]'
_cell_volume [201.0468]
_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  0.2400  1
  Al  Al1  3  0.0000  0.0000  0.0044  1
  Al  Al2  3  0.0000  0.0000  0.7593  1
  Ni  Ni3  3  0.0000  0.0000  0.4963  1
]