data_[Sc2Ni14B10]
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 [Imm2]
_cell_length_a [4.3505]
_cell_length_b [7.4323]
_cell_length_c [7.4201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ScNi7B5]
_chemical_formula_sum '[Sc2 Ni14 B10]'
_cell_volume [239.9232]
_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  0.0000  0.0044  1
  Ni  Ni1  4  0.0000  0.2999  0.4697  1
  Ni  Ni2  4  0.0000  0.3422  0.0283  1
  Ni  Ni3  2  0.0000  0.0000  0.3442  1
  Ni  Ni4  2  0.0000  0.0000  0.6619  1
  Ni  Ni5  2  0.0000  0.5000  0.7298  1
  B  B6  8  0.2146  0.2471  0.7492  1
  B  B7  2  0.0000  0.5000  0.2668  1
]