data_[Sc2Ni8B2]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8613]
_cell_length_b [4.8613]
_cell_length_c [6.9061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ScNi4B]
_chemical_formula_sum '[Sc2 Ni8 B2]'
_cell_volume [141.3382]
_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  1  0.0000  0.0000  0.0000  1
  Sc  Sc1  1  0.0000  0.0000  0.5000  1
  Ni  Ni2  6  0.0000  0.5000  0.2084  1
  Ni  Ni3  2  0.3333  0.6667  0.5000  1
  B  B4  2  0.3333  0.6667  0.0000  1
]