data_[La8B12C16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [4.8010]
_cell_length_b [12.4665]
_cell_length_c [7.5167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [La2B3C4]
_chemical_formula_sum '[La8 B12 C16]'
_cell_volume [449.8837]
_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
[
  La  La0  8  0.0000  0.1233  0.5835  1
  B  B1  8  0.2500  0.1805  0.2500  1
  B  B2  4  0.0000  0.0000  0.0000  1
  C  C3  8  0.0000  0.2436  0.3242  1
  C  C4  8  0.2500  0.0490  0.2500  1
]