data_[Ba1Cu1Pd2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  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 [4.6806]
_cell_length_b [5.1274]
_cell_length_c [8.2745]
_cell_angle_alpha [84.5322]
_cell_angle_beta [88.9199]
_cell_angle_gamma [85.9098]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCuPd2F8]
_chemical_formula_sum '[Ba1 Cu1 Pd2 F8]'
_cell_volume [197.1596]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  Pd  Pd2  2  0.4362  0.4931  0.7837  1.0
  F  F3  2  0.1159  0.7745  0.8167  1.0
  F  F4  2  0.2213  0.7568  0.2481  1.0
  F  F5  2  0.3093  0.2362  0.9672  1.0
  F  F6  2  0.4554  0.2620  0.4096  1.0
]