data_[Li3Sc3In12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.6964]
_cell_length_b [7.6964]
_cell_length_c [18.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiSc(InS2)4]
_chemical_formula_sum '[Li3 Sc3 In12 S24]'
_cell_volume [961.0490]
_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  0.6243  1
  Sc  Sc1  3  0.0000  0.0000  0.9906  1
  In  In2  9  0.0163  0.5081  0.5027  1
  In  In3  3  0.0000  0.0000  0.3771  1
  S  S4  9  0.0278  0.5139  0.7510  1
  S  S5  9  0.1738  0.3477  0.5834  1
  S  S6  3  0.0000  0.0000  0.2408  1
  S  S7  3  0.0000  0.0000  0.7561  1
]