data_[Li4Sm8Sc4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8884]
_cell_length_b [16.1445]
_cell_length_c [11.6520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiSm2ScS5]
_chemical_formula_sum '[Li4 Sm8 Sc4 S20]'
_cell_volume [731.4763]
_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  0.4806  0.4766  1.0
  Sm  Sm1  4  0.0000  0.1070  0.6862  1.0
  Sm  Sm2  4  0.0000  0.1288  0.2978  1.0
  Sc  Sc3  4  0.0000  0.1981  0.0059  1.0
  S  S4  4  0.0000  0.0529  0.0674  1.0
  S  S5  4  0.0000  0.2832  0.6575  1.0
  S  S6  4  0.0000  0.3079  0.3536  1.0
  S  S7  4  0.0000  0.3606  0.9987  1.0
  S  S8  4  0.0000  0.4980  0.7801  1.0
]