data_[Sc4Si2Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0471]
_cell_length_b [5.0471]
_cell_length_c [7.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sc2SiNi3]
_chemical_formula_sum '[Sc4 Si2 Ni6]'
_cell_volume [172.0116]
_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  0.3333  0.6667  0.0583  1.0
  Si  Si1  2  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  6  0.1680  0.3359  0.7500  1.0
]