data_[Sc4B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.9494]
_cell_length_b [6.9494]
_cell_length_c [3.9129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [ScB4]
_chemical_formula_sum '[Sc4 B16]'
_cell_volume [188.9728]
_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  0.1779  0.6779  0.0000  1
  B  B1  8  0.0380  0.1786  0.5000  1
  B  B2  4  0.0000  0.0000  0.2023  1
  B  B3  4  0.0856  0.4144  0.5000  1
]