data_[Sc4Nb4B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4274]
_cell_length_b [19.7083]
_cell_length_c [3.1386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScNbB3]
_chemical_formula_sum '[Sc4 Nb4 B12]'
_cell_volume [212.0078]
_cell_formula_units_Z [4]
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  4  0.0000  0.0696  0.2500  1.0
  Nb  Nb1  4  0.0000  0.2033  0.7500  1.0
  B  B2  4  0.0000  0.3353  0.7500  1.0
  B  B3  4  0.0000  0.3846  0.2500  1.0
  B  B4  4  0.0000  0.4773  0.2500  1.0
]