data_[Sc4Bi4Pd4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8915]
_cell_length_b [14.1512]
_cell_length_c [10.2978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScBiPdSe3]
_chemical_formula_sum '[Sc4 Bi4 Pd4 Se12]'
_cell_volume [567.0996]
_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  0.5000  0.0000  1
  Bi  Bi1  4  0.0000  0.3059  0.2500  1
  Pd  Pd2  4  0.0000  0.0522  0.7500  1
  Se  Se3  8  0.0000  0.1380  0.5295  1
  Se  Se4  4  0.0000  0.4276  0.7500  1
]