data_[Li4Bi6Pb2S12]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3641]
_cell_length_b [4.0433]
_cell_length_c [8.2080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Bi3PbS6]
_chemical_formula_sum '[Li4 Bi6 Pb2 S12]'
_cell_volume [570.1319]
_cell_formula_units_Z [2]
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  0.1712  0.0000  0.3091  1.0
  Bi  Bi1  4  0.1656  0.0000  0.8379  1.0
  Bi  Bi2  2  0.0000  0.5000  0.5000  1.0
  Pb  Pb3  2  0.0000  0.5000  0.0000  1.0
  S  S4  4  0.0216  0.0000  0.2733  1.0
  S  S5  4  0.1667  0.5000  0.6068  1.0
  S  S6  4  0.1783  0.5000  0.1055  1.0
]