data_[Sc2Ni5B4]
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 [P-1]
_cell_length_a [4.8608]
_cell_length_b [5.3671]
_cell_length_c [5.6226]
_cell_angle_alpha [74.9948]
_cell_angle_beta [64.4955]
_cell_angle_gamma [64.4134]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc2Ni5B4]
_chemical_formula_sum '[Sc2 Ni5 B4]'
_cell_volume [118.9261]
_cell_formula_units_Z [1]
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  0.2810  0.7817  0.6408  1
  Ni  Ni1  2  0.2211  0.1974  0.8419  1
  Ni  Ni2  2  0.3301  0.7323  0.1271  1
  Ni  Ni3  1  0.0000  0.5000  0.5000  1
  B  B4  2  0.1581  0.4508  0.1015  1
  B  B5  2  0.3407  0.1022  0.1828  1
]