data_[La20B20C20]
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 [P2_12_12_1]
_cell_length_a [8.6653]
_cell_length_b [8.6942]
_cell_length_c [12.3790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LaBC]
_chemical_formula_sum '[La20 B20 C20]'
_cell_volume [932.6065]
_cell_formula_units_Z [20]
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  4  0.0509  0.0981  0.1415  1
  La  La1  4  0.0613  0.6971  0.6314  1
  La  La2  4  0.1595  0.9940  0.4199  1
  La  La3  4  0.1600  0.5915  0.9031  1
  La  La4  4  0.2458  0.2891  0.6734  1
  B  B5  4  0.0190  0.8859  0.9601  1
  B  B6  4  0.0619  0.3012  0.3211  1
  B  B7  4  0.0984  0.9705  0.7424  1
  B  B8  4  0.1176  0.3969  0.2135  1
  B  B9  4  0.1847  0.3099  0.9933  1
  C  C10  4  0.0259  0.3085  0.4382  1
  C  C11  4  0.0551  0.8902  0.8434  1
  C  C12  4  0.1416  0.9984  0.6299  1
  C  C13  4  0.1458  0.3935  0.0943  1
  C  C14  4  0.2468  0.2969  0.8834  1
]