data_[Ca9Sn3Pb9S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  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 [8.1859]
_cell_length_b [8.1859]
_cell_length_c [20.5969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3SnPb3S8]
_chemical_formula_sum '[Ca9 Sn3 Pb9 S24]'
_cell_volume [1195.2588]
_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
[
  Ca  Ca0  9  0.0000  0.5000  0.0000  1.0
  Sn  Sn1  3  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  9  0.0000  0.5000  0.5000  1.0
  S  S3  18  0.0277  0.5138  0.7383  1.0
  S  S4  6  0.0000  0.0000  0.2560  1.0
]