data_Ba2PdF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.0
_cell_length_b   9.0
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   39.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PdF6
_chemical_formula_sum   'Ba4 Pd2 F12'
_cell_volume   315.44
_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
  Ba  Ba0  1  0.19  0.0  0.0  1.0
  Ba  Ba1  1  0.72  0.0  0.05  1.0
  Ba  Ba2  1  0.22  0.0  0.05  1.0
  Ba  Ba3  1  0.75  0.0  0.0  1.0
  Pd  Pd16  1  0.0  0.0  0.0  1.0
  Pd  Pd17  1  0.47  0.0  0.05  1.0
  F  F4  1  0.88  0.94  0.11  1.0
  F  F5  1  0.88  0.01  0.06  1.0
  F  F6  1  0.88  0.99  0.04  1.0
  F  F7  1  0.88  0.06  0.99  1.0
  F  F8  1  0.71  0.51  0.58  1.0
  F  F9  1  0.71  0.49  0.53  1.0
  F  F10  1  0.24  0.51  0.58  1.0
  F  F11  1  0.24  0.49  0.53  1.0
  F  F12  1  0.07  0.94  0.11  1.0
  F  F13  1  0.07  0.01  0.06  1.0
  F  F14  1  0.07  0.99  0.04  1.0
  F  F15  1  0.07  0.06  0.99  1.0

data_Ba2PdF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   9.0
_cell_angle_alpha   109.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PdF6
_chemical_formula_sum   'Ba4 Pd2 F12'
_cell_volume   315.44
_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
  Ba  Ba0  1  0.0  0.0  0.25  1.0
  Ba  Ba1  1  0.0  0.0  0.81  1.0
  Ba  Ba2  1  0.95  0.0  0.28  1.0
  Ba  Ba3  1  0.95  0.0  0.78  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.95  0.0  0.53  1.0
  F  F6  1  0.01  0.94  0.06  1.0
  F  F7  1  0.01  0.94  0.87  1.0
  F  F8  1  0.42  0.49  0.26  1.0
  F  F9  1  0.42  0.49  0.79  1.0
  F  F10  1  0.47  0.51  0.27  1.0
  F  F11  1  0.47  0.51  0.8  1.0
  F  F12  1  0.89  0.06  0.19  1.0
  F  F13  1  0.89  0.06  1.0  1.0
  F  F14  1  0.94  0.99  0.11  1.0
  F  F15  1  0.94  0.99  0.92  1.0
  F  F16  1  0.96  0.01  0.14  1.0
  F  F17  1  0.96  0.01  0.94  1.0

Ba Ba Ba Ba Pd Pd F F F F F F F F F F F F