data_[Sc2Pd4N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pd  2.2000  1.4000  0.8462
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.2260]
_cell_length_b [8.7237]
_cell_length_c [20.6873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScPd2N3]
_chemical_formula_sum '[Sc2 Pd4 N6]'
_cell_volume [762.6711]
_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  0.2979  0.5000  0.6017  1
  Pd  Pd1  4  0.2981  0.1610  0.5470  1
  N  N2  4  0.3727  0.4362  0.3432  1
  N  N3  2  0.2979  0.0000  0.6181  1
]