data_[Li8Sc4Te4S16]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6072]
_cell_length_b [10.4308]
_cell_length_c [7.5252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2ScTeS4]
_chemical_formula_sum '[Li8 Sc4 Te4 S16]'
_cell_volume [648.8584]
_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  0.5000  0.0000  1
  Li  Li1  4  0.2500  0.2500  0.0000  1
  Sc  Sc2  4  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.2500  0.2500  0.5000  1
  S  S4  8  0.0223  0.2490  0.5352  1
  S  S5  8  0.2214  0.0018  0.9477  1
]