data_[Li6Sm2Sc4S12]
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 [C2/m]
_cell_length_a [6.5895]
_cell_length_b [11.4198]
_cell_length_c [6.5085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Sm(ScS3)2]
_chemical_formula_sum '[Li6 Sm2 Sc4 S12]'
_cell_volume [461.0299]
_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  4  0.0000  0.1691  0.5000  1
  Li  Li1  2  0.0000  0.5000  0.5000  1
  Sm  Sm2  2  0.0000  0.0000  0.0000  1
  Sc  Sc3  4  0.0000  0.3333  0.0000  1
  S  S4  8  0.2427  0.3240  0.7562  1
  S  S5  4  0.2302  0.5000  0.2467  1
]