data_[Ba8Nd6F34]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5748]
_cell_length_b [9.5838]
_cell_length_c [9.6434]
_cell_angle_alpha [73.1959]
_cell_angle_beta [72.8235]
_cell_angle_gamma [73.0218]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba4Nd3F17]
_chemical_formula_sum '[Ba8 Nd6 F34]'
_cell_volume [788.4089]
_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  0.0476  0.3061  0.8965  1
  Ba  Ba1  1  0.1127  0.9402  0.6870  1
  Ba  Ba2  1  0.2685  0.2614  0.2660  1
  Ba  Ba3  1  0.3100  0.8915  0.0542  1
  Ba  Ba4  1  0.6952  0.1004  0.9606  1
  Ba  Ba5  1  0.7383  0.7316  0.7358  1
  Ba  Ba6  1  0.8918  0.0461  0.3145  1
  Ba  Ba7  1  0.9453  0.6841  0.1150  1
  Nd  Nd8  1  0.1813  0.6109  0.4612  1
  Nd  Nd9  1  0.3875  0.5337  0.8427  1
  Nd  Nd10  1  0.4671  0.1568  0.6115  1
  Nd  Nd11  1  0.5277  0.8207  0.3904  1
  Nd  Nd12  1  0.6041  0.4741  0.1739  1
  Nd  Nd13  1  0.8438  0.3882  0.5346  1
  F  F14  1  0.0202  0.1744  0.4547  1
  F  F15  1  0.0477  0.4875  0.3594  1
  F  F16  1  0.0814  0.7844  0.2603  1
  F  F17  1  0.1382  0.1387  0.1393  1
  F  F18  1  0.1753  0.4507  0.0186  1
  F  F19  1  0.2047  0.6059  0.6988  1
  F  F20  1  0.2088  0.7419  0.9229  1
  F  F21  1  0.2580  0.0785  0.7894  1
  F  F22  1  0.2610  0.3452  0.5415  1
  F  F23  1  0.2757  0.8324  0.3945  1
  F  F24  1  0.3353  0.5485  0.2331  1
  F  F25  1  0.3585  0.0387  0.4904  1
  F  F26  1  0.4016  0.3065  0.7883  1
  F  F27  1  0.4487  0.7450  0.6568  1
  F  F28  1  0.4557  0.0183  0.1774  1
  F  F29  1  0.4690  0.5690  0.4322  1
  F  F30  1  0.4935  0.3544  0.0414  1
  F  F31  1  0.5115  0.6435  0.9563  1
  F  F32  1  0.5401  0.2595  0.3500  1
  F  F33  1  0.5497  0.9841  0.8242  1
  F  F34  1  0.6030  0.7214  0.1712  1
  F  F35  1  0.6425  0.9512  0.5136  1
  F  F36  1  0.6511  0.4584  0.7378  1
  F  F37  1  0.6998  0.2098  0.5814  1
  F  F38  1  0.7390  0.9112  0.2229  1
  F  F39  1  0.7448  0.6499  0.4578  1
  F  F40  1  0.7821  0.2611  0.0954  1
  F  F41  1  0.7994  0.4203  0.2982  1
  F  F42  1  0.8229  0.5421  0.9822  1
  F  F43  1  0.8664  0.8573  0.8639  1
  F  F44  1  0.9158  0.2088  0.7431  1
  F  F45  1  0.9660  0.5071  0.6442  1
  F  F46  1  0.9821  0.8186  0.5476  1
  F  F47  1  0.9908  0.0068  0.0081  1
]