data_[Li4Sc4Bi8S20]
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
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9047]
_cell_length_b [18.6223]
_cell_length_c [12.4089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiScBi2S5]
_chemical_formula_sum '[Li4 Sc4 Bi8 S20]'
_cell_volume [902.3032]
_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  0.4341  0.4519  1
  Sc  Sc1  4  0.0000  0.2056  0.0113  1
  Bi  Bi2  4  0.0000  0.0887  0.2577  1
  Bi  Bi3  4  0.0000  0.1561  0.6911  1
  S  S4  4  0.0000  0.0701  0.0542  1
  S  S5  4  0.0000  0.2940  0.6600  1
  S  S6  4  0.0000  0.3062  0.3759  1
  S  S7  4  0.0000  0.3455  0.0409  1
  S  S8  4  0.0000  0.4938  0.2809  1
]