data_[Ta1Pd1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  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 [5.3995]
_cell_length_b [5.4177]
_cell_length_c [5.9196]
_cell_angle_alpha [69.2365]
_cell_angle_beta [63.3415]
_cell_angle_gamma [65.5082]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaPdF6]
_chemical_formula_sum '[Ta1 Pd1 F6]'
_cell_volume [137.7757]
_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
[
  Ta  Ta0  1  0.5000  0.5000  0.5000  1.0
  Pd  Pd1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1543  0.7504  0.6992  1.0
  F  F3  2  0.2949  0.5222  0.2983  1.0
  F  F4  2  0.3766  0.1847  0.7443  1.0
]