data_[Li4Tb4Sm8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tb  1.1000  1.7500  0.9815
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9516]
_cell_length_b [16.4065]
_cell_length_c [11.8645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiTbSm2S5]
_chemical_formula_sum '[Li4 Tb4 Sm8 S20]'
_cell_volume [769.1972]
_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
[
  Li  Li0  4  0.0000  0.4865  0.4823  1.0
  Tb  Tb1  4  0.0000  0.1972  0.0013  1.0
  Sm  Sm2  4  0.0000  0.1080  0.6847  1.0
  Sm  Sm3  4  0.0000  0.1236  0.2961  1.0
  S  S4  4  0.0000  0.0459  0.0726  1.0
  S  S5  4  0.0000  0.2872  0.6620  1.0
  S  S6  4  0.0000  0.3079  0.3415  1.0
  S  S7  4  0.0000  0.3634  0.9992  1.0
  S  S8  4  0.0000  0.4993  0.2844  1.0
]