data_[Li16S4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.6352]
_cell_length_b [7.6352]
_cell_length_c [10.6889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [Li4SBr2]
_chemical_formula_sum '[Li16 S4 Br8]'
_cell_volume [623.1305]
_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  0.0325  0.2223  0.7784  1
  Li  Li1  8  0.2245  0.4612  0.9964  1
  S  S2  4  0.0000  0.2505  0.0000  1
  Br  Br3  4  0.2469  0.2469  0.3750  1
  Br  Br4  4  0.2569  0.5000  0.7500  1
]