data_[Tb6Pb2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.7419]
_cell_length_b [4.1938]
_cell_length_c [12.0825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tb3PbSe6]
_chemical_formula_sum '[Tb6 Pb2 Se12]'
_cell_volume [563.4696]
_cell_formula_units_Z [2]
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  2  0.1565  0.7500  0.0839  1.0
  Tb  Tb1  2  0.3235  0.2500  0.5045  1.0
  Tb  Tb2  2  0.4396  0.7500  0.8356  1.0
  Pb  Pb3  2  0.0323  0.7500  0.6832  1.0
  Se  Se4  2  0.0858  0.2500  0.9135  1.0
  Se  Se5  2  0.1310  0.7500  0.4730  1.0
  Se  Se6  2  0.2057  0.2500  0.2546  1.0
  Se  Se7  2  0.2735  0.2500  0.7304  1.0
  Se  Se8  2  0.3913  0.7500  0.0568  1.0
  Se  Se9  2  0.4856  0.7500  0.6173  1.0
]