data_[Sc6B8]
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 [Immm]
_cell_length_a [3.1592]
_cell_length_b [3.5448]
_cell_length_c [15.0222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc3B4]
_chemical_formula_sum '[Sc6 B8]'
_cell_volume [168.2277]
_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  4  0.0000  0.5000  0.3234  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  B  B2  4  0.0000  0.0000  0.4392  1.0
  B  B3  4  0.0000  0.5000  0.1199  1.0
]