data_[Sc12P4Pd2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7720]
_cell_length_b [3.8062]
_cell_length_c [7.7486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6P2PdSe3]
_chemical_formula_sum '[Sc12 P4 Pd2 Se6]'
_cell_volume [480.8763]
_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  0.0062  0.0000  0.2501  1.0
  Sc  Sc1  4  0.1691  0.5000  0.1024  1.0
  Sc  Sc2  4  0.1728  0.5000  0.5713  1.0
  P  P3  4  0.1670  0.0000  0.3347  1.0
  Pd  Pd4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1653  0.0000  0.8330  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]