data_[Al24B3C15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3884]
_cell_length_b [3.3884]
_cell_length_c [50.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al8BC5]
_chemical_formula_sum '[Al24 B3 C15]'
_cell_volume [502.0436]
_cell_formula_units_Z [3]
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
[
  Al  Al0  6  0.0000  0.0000  0.0650  1.0
  Al  Al1  6  0.0000  0.0000  0.1462  1.0
  Al  Al2  6  0.0000  0.0000  0.3532  1.0
  Al  Al3  6  0.0000  0.0000  0.4356  1.0
  B  B4  3  -0.0000  -0.0000  0.5000  1.0
  C  C5  6  0.0000  0.0000  0.1074  1.0
  C  C6  6  0.0000  0.0000  0.3914  1.0
  C  C7  3  0.0000  0.0000  0.0000  1.0
]