data_[Tb8Hf4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7402]
_cell_length_b [16.2393]
_cell_length_c [11.4595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb2HfCuS5]
_chemical_formula_sum '[Tb8 Hf4 Cu4 S20]'
_cell_volume [696.0192]
_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  0.1125  0.6914  1.0
  Tb  Tb1  4  0.0000  0.1270  0.3186  1.0
  Hf  Hf2  4  0.0000  0.1889  0.0164  1.0
  Cu  Cu3  4  0.0000  0.4394  0.4408  1.0
  S  S4  4  0.0000  0.0405  0.0497  1.0
  S  S5  4  0.0000  0.2906  0.6727  1.0
  S  S6  4  0.0000  0.3073  0.3570  1.0
  S  S7  4  0.0000  0.3504  0.0085  1.0
  S  S8  4  0.0000  0.4940  0.7688  1.0
]