data_[Sc4B8C8]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.2840]
_cell_length_b [10.2032]
_cell_length_c [3.4512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Sc(BC)2]
_chemical_formula_sum '[Sc4 B8 C8]'
_cell_volume [186.0698]
_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  0.1372  0.1486  0.0000  1.0
  B  B1  4  0.0138  0.6890  0.5000  1.0
  B  B2  4  0.1440  0.9645  0.5000  1.0
  C  C3  4  0.1074  0.5446  0.5000  1.0
  C  C4  4  0.2037  0.8092  0.5000  1.0
]