data_[Tb18Ta3Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.3543]
_cell_length_b [12.3543]
_cell_length_c [11.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb6TaSe12]
_chemical_formula_sum '[Tb18 Ta3 Se36]'
_cell_volume [1557.8479]
_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  0.0539  0.7758  0.6402  1.0
  Ta  Ta1  3  0.0000  0.0000  0.0000  1.0
  Se  Se2  18  0.0347  0.8181  0.3962  1.0
  Se  Se3  18  0.0548  0.8591  0.8793  1.0
]