data_[Sc4Ni10B8]
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 [C2]
_cell_length_a [4.8541]
_cell_length_b [11.0517]
_cell_length_c [4.9992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sc2Ni5B4]
_chemical_formula_sum '[Sc4 Ni10 B8]'
_cell_volume [235.3773]
_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  2  0.0000  0.1452  0.5000  1.0
  Sc  Sc1  2  0.0000  0.8457  0.5000  1.0
  Ni  Ni2  2  0.0000  0.0086  0.0000  1.0
  Ni  Ni3  2  0.0000  0.2417  0.0000  1.0
  Ni  Ni4  2  0.0000  0.4631  0.0000  1.0
  Ni  Ni5  2  0.0000  0.5334  0.5000  1.0
  Ni  Ni6  2  0.0000  0.7850  0.0000  1.0
  B  B7  4  0.0918  0.3613  0.6977  1.0
  B  B8  4  0.1219  0.6261  0.8938  1.0
]