data_[Sc12Bi4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.5542]
_cell_length_b [13.8839]
_cell_length_c [4.6583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sc3BiB]
_chemical_formula_sum '[Sc12 Bi4 B4]'
_cell_volume [423.8929]
_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  0.1293  0.5000  1.0
  Sc  Sc1  4  0.2397  0.0000  0.0000  1.0
  Sc  Sc2  4  0.2500  0.2500  0.0000  1.0
  Bi  Bi3  4  0.0000  0.3640  0.5000  1.0
  B  B4  4  0.0000  0.1276  0.0000  1.0
]