data_[Tb36Ho3C21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Ho  1.2300  1.7500  1.0410
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1855]
_cell_length_b [13.1855]
_cell_length_c [8.8356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb12HoC7]
_chemical_formula_sum '[Tb36 Ho3 C21]'
_cell_volume [1330.3447]
_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
[
  Tb  Tb0  18  0.0341  0.4451  0.6584  1
  Tb  Tb1  18  0.0489  0.8829  0.3252  1
  Ho  Ho2  3  0.0000  0.0000  0.0000  1
  C  C3  18  0.0551  0.8720  0.8298  1
  C  C4  3  0.0000  0.0000  0.5000  1
]