data_[Sc1Pd1F6]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2339]
_cell_length_b [5.2464]
_cell_length_c [5.5874]
_cell_angle_alpha [62.4658]
_cell_angle_beta [89.7844]
_cell_angle_gamma [61.4789]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScPdF6]
_chemical_formula_sum '[Sc1 Pd1 F6]'
_cell_volume [114.8077]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Pd  Pd1  1  0.5000  0.0000  0.5000  1.0
  F  F2  2  0.1101  0.5214  0.2381  1.0
  F  F3  2  0.2590  0.8662  0.7494  1.0
  F  F4  2  0.3768  0.8762  0.2542  1.0
]