data_[Li3Sm3Y12S24]
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
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0369]
_cell_length_b [8.0369]
_cell_length_c [19.8723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiSm(YS2)4]
_chemical_formula_sum '[Li3 Sm3 Y12 S24]'
_cell_volume [1111.6149]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6246  1.0
  Sm  Sm1  3  0.0000  0.0000  0.9957  1.0
  Y  Y2  9  0.0123  0.5062  0.5015  1.0
  Y  Y3  3  0.0000  0.0000  0.3743  1.0
  S  S4  9  0.0191  0.5096  0.7545  1.0
  S  S5  9  0.1741  0.3483  0.5797  1.0
  S  S6  3  0.0000  0.0000  0.2414  1.0
  S  S7  3  0.0000  0.0000  0.7570  1.0
]