data_[Sc12Ge4Pb2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  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 [17.0552]
_cell_length_b [3.7953]
_cell_length_c [7.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6Ge2PbS3]
_chemical_formula_sum '[Sc12 Ge4 Pb2 S6]'
_cell_volume [488.8277]
_cell_formula_units_Z [2]
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  0.0047  0.0000  0.7219  1.0
  Sc  Sc1  4  0.1696  0.5000  0.5774  1.0
  Sc  Sc2  4  0.1765  0.5000  0.0829  1.0
  Ge  Ge3  4  0.1630  0.0000  0.3239  1.0
  Pb  Pb4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1668  0.0000  0.8266  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]