data_[Nd1Ni1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0386]
_cell_length_b [5.4032]
_cell_length_c [5.6073]
_cell_angle_alpha [65.9407]
_cell_angle_beta [66.1653]
_cell_angle_gamma [62.2988]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdNiF6]
_chemical_formula_sum '[Nd1 Ni1 F6]'
_cell_volume [118.9919]
_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
[
  Nd  Nd0  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni1  1  0.5000  0.5000  0.5000  1.0
  F  F2  2  0.1378  0.7259  0.7131  1.0
  F  F3  2  0.2718  0.5672  0.2680  1.0
  F  F4  2  0.4153  0.1476  0.7405  1.0
]