data_[Cs4Sb4Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sb  2.0500  1.4500  0.8300
  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 [19.7322]
_cell_length_b [4.1097]
_cell_length_c [10.4283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsSbPbS3]
_chemical_formula_sum '[Cs4 Sb4 Pb4 S12]'
_cell_volume [802.2215]
_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
[
  Cs  Cs0  4  0.1582  0.5000  0.0682  1
  Sb  Sb1  4  0.0249  0.0000  0.6888  1
  Pb  Pb2  4  0.1662  0.5000  0.5138  1
  S  S3  4  0.0066  0.5000  0.1898  1
  S  S4  4  0.1512  0.0000  0.7711  1
  S  S5  4  0.1920  0.0000  0.3523  1
]