data_[Sc4Mn4Pb4Se12]
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 [Cmcm]
_cell_length_a [3.9387]
_cell_length_b [13.8589]
_cell_length_c [10.4336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScMnPbSe3]
_chemical_formula_sum '[Sc4 Mn4 Pb4 Se12]'
_cell_volume [569.5298]
_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  0.0000  0.0000  1.0
  Mn  Mn1  4  0.0000  0.4570  0.7500  1.0
  Pb  Pb2  4  0.0000  0.2228  0.2500  1.0
  Se  Se3  8  0.0000  0.3651  0.5441  1.0
  Se  Se4  4  0.0000  0.0706  0.7500  1.0
]