data_[Li20Bi4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [7.6504]
_cell_length_b [12.5913]
_cell_length_c [7.7471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li5BiS4]
_chemical_formula_sum '[Li20 Bi4 S16]'
_cell_volume [746.2653]
_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  8  0.1795  0.0624  0.3036  1.0
  Li  Li1  8  0.2048  0.3695  0.5151  1.0
  Li  Li2  4  0.0000  0.1349  0.7168  1.0
  Bi  Bi3  4  0.0000  0.3326  0.0823  1.0
  S  S4  8  0.2477  0.2534  0.2686  1.0
  S  S5  4  0.0000  0.0241  0.0266  1.0
  S  S6  4  0.0000  0.4781  0.7153  1.0
]