data_[Li4Sm8Al4S20]
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
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8354]
_cell_length_b [16.7756]
_cell_length_c [11.2634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiSm2AlS5]
_chemical_formula_sum '[Li4 Sm8 Al4 S20]'
_cell_volume [724.7009]
_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  0.2146  0.0188  1.0
  Sm  Sm1  4  0.0000  0.1218  0.6823  1.0
  Sm  Sm2  4  0.0000  0.1321  0.3044  1.0
  Al  Al3  4  0.0000  0.4302  0.4555  1.0
  S  S4  4  0.0000  0.0445  0.0599  1.0
  S  S5  4  0.0000  0.2934  0.6666  1.0
  S  S6  4  0.0000  0.3140  0.3542  1.0
  S  S7  4  0.0000  0.3584  0.0001  1.0
  S  S8  4  0.0000  0.4987  0.2822  1.0
]