data_[Sc4Mn4Pb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  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 [3.8533]
_cell_length_b [17.2236]
_cell_length_c [12.5818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScMnPb2S5]
_chemical_formula_sum '[Sc4 Mn4 Pb8 S20]'
_cell_volume [835.0202]
_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
[
  Sc  Sc0  4  0.0000  0.2017  0.0269  1.0
  Mn  Mn1  4  0.0000  0.4414  0.4350  1.0
  Pb  Pb2  4  0.0000  0.1253  0.3205  1.0
  Pb  Pb3  4  0.0000  0.1274  0.6695  1.0
  S  S4  4  0.0000  0.0468  0.0330  1.0
  S  S5  4  0.0000  0.2938  0.6659  1.0
  S  S6  4  0.0000  0.3131  0.3856  1.0
  S  S7  4  0.0000  0.3488  0.0087  1.0
  S  S8  4  0.0000  0.4967  0.7787  1.0
]