data_[Sc6Si6Ni6]
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 [P2_1/m]
_cell_length_a [6.2789]
_cell_length_b [3.8696]
_cell_length_c [10.7207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScSiNi]
_chemical_formula_sum '[Sc6 Si6 Ni6]'
_cell_volume [260.4592]
_cell_formula_units_Z [6]
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  0.0084  0.2500  0.6970  1.0
  Sc  Sc1  2  0.3349  0.2500  0.9290  1.0
  Sc  Sc2  2  0.4979  0.7500  0.3657  1.0
  Si  Si3  2  0.2071  0.2500  0.4317  1.0
  Si  Si4  2  0.2171  0.7500  0.0956  1.0
  Si  Si5  2  0.2891  0.7500  0.7553  1.0
  Ni  Ni6  2  0.0165  0.7500  0.9111  1.0
  Ni  Ni7  2  0.1727  0.7500  0.5442  1.0
  Ni  Ni8  2  0.3341  0.2500  0.2104  1.0
]