data_[Sc12Pb2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.6021]
_cell_length_b [3.5625]
_cell_length_c [11.3602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc6PbS3]
_chemical_formula_sum '[Sc12 Pb2 S6]'
_cell_volume [418.1603]
_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  2  0.0837  0.7500  0.9075  1
  Sc  Sc1  2  0.1872  0.7500  0.2224  1
  Sc  Sc2  2  0.1930  0.2500  0.4660  1
  Sc  Sc3  2  0.3066  0.7500  0.7571  1
  Sc  Sc4  2  0.3732  0.2500  0.0377  1
  Sc  Sc5  2  0.4699  0.7500  0.3643  1
  Pb  Pb6  2  0.0525  0.2500  0.6751  1
  S  S7  2  0.1459  0.2500  0.0652  1
  S  S8  2  0.3641  0.7500  0.5505  1
  S  S9  2  0.4731  0.2500  0.8492  1
]