data_[Cu3Bi9Pb9S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  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 [R-3m]
_cell_length_a [8.1353]
_cell_length_b [8.1353]
_cell_length_c [20.4987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CuBi3Pb3S8]
_chemical_formula_sum '[Cu3 Bi9 Pb9 S24]'
_cell_volume [1174.9035]
_cell_formula_units_Z [3]
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
[
  Cu  Cu0  3  -0.0000  -0.0000  0.0000  1
  Bi  Bi1  9  0.0000  0.5000  0.0000  1
  Pb  Pb2  9  0.0000  0.5000  0.5000  1
  S  S3  18  0.0294  0.5147  0.7377  1
  S  S4  6  0.0000  0.0000  0.2543  1
]