data_[Li2Sm10S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.4229]
_cell_length_b [8.4229]
_cell_length_c [8.5049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiSm5S8]
_chemical_formula_sum '[Li2 Sm10 S16]'
_cell_volume [603.3857]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.7500  1.0
  Sm  Sm1  8  0.1299  0.2472  0.1210  1.0
  Sm  Sm2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.0712  0.1810  0.7982  1.0
  S  S4  8  0.0747  0.3189  0.4377  1.0
]