data_[Nd4Fe2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2209]
_cell_length_b [3.7899]
_cell_length_c [5.3730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2FeF8]
_chemical_formula_sum '[Nd4 Fe2 F16]'
_cell_volume [290.9339]
_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
[
  Nd  Nd0  4  0.1707  0.0000  0.6630  1
  Fe  Fe1  2  0.0000  0.5000  0.0000  1
  F  F2  4  0.0411  0.0000  0.2551  1
  F  F3  4  0.0905  0.5000  0.7882  1
  F  F4  4  0.1776  0.5000  0.3956  1
  F  F5  4  0.2252  0.0000  0.1257  1
]