data_[Sc4Mn4Pb8Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0003]
_cell_length_b [18.0610]
_cell_length_c [13.0709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScMnPb2Se5]
_chemical_formula_sum '[Sc4 Mn4 Pb8 Se20]'
_cell_volume [944.3753]
_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  0.1999  0.0272  1.0
  Mn  Mn1  4  0.0000  0.4397  0.4340  1.0
  Pb  Pb2  4  0.0000  0.1201  0.3207  1.0
  Pb  Pb3  4  0.0000  0.1321  0.6712  1.0
  Se  Se4  4  0.0000  0.0454  0.0384  1.0
  Se  Se5  4  0.0000  0.2960  0.6699  1.0
  Se  Se6  4  0.0000  0.3105  0.3819  1.0
  Se  Se7  4  0.0000  0.3481  0.0084  1.0
  Se  Se8  4  0.0000  0.4986  0.7723  1.0
]