data_[Mn4Sn4Pb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  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 [Cmc2_1]
_cell_length_a [3.9285]
_cell_length_b [16.5942]
_cell_length_c [12.8389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnSnPb2S5]
_chemical_formula_sum '[Mn4 Sn4 Pb8 S20]'
_cell_volume [836.9643]
_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
[
  Mn  Mn0  4  0.0000  0.4747  0.4449  1.0
  Sn  Sn1  4  0.0000  0.2046  0.0197  1.0
  Pb  Pb2  4  0.0000  0.1033  0.6794  1.0
  Pb  Pb3  4  0.0000  0.1417  0.3156  1.0
  S  S4  4  0.0000  0.0495  0.0412  1.0
  S  S5  4  0.0000  0.2771  0.6645  1.0
  S  S6  4  0.0000  0.3452  0.3765  1.0
  S  S7  4  0.0000  0.3880  0.0049  1.0
  S  S8  4  0.0000  0.4791  0.7773  1.0
]