data_[Tb8Sc4Cu4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9329]
_cell_length_b [17.1020]
_cell_length_c [11.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb2ScCuSe5]
_chemical_formula_sum '[Tb8 Sc4 Cu4 Se20]'
_cell_volume [795.9649]
_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
[
  Tb  Tb0  4  0.0000  0.1099  0.6865  1.0
  Tb  Tb1  4  0.0000  0.1256  0.3070  1.0
  Sc  Sc2  4  0.0000  0.1913  0.0116  1.0
  Cu  Cu3  4  0.0000  0.4324  0.4552  1.0
  Se  Se4  4  0.0000  0.0450  0.0647  1.0
  Se  Se5  4  0.0000  0.2864  0.6684  1.0
  Se  Se6  4  0.0000  0.3084  0.3486  1.0
  Se  Se7  4  0.0000  0.3533  0.0013  1.0
  Se  Se8  4  0.0000  0.4984  0.7807  1.0
]