data_[Nd4Cl4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3375]
_cell_length_b [3.9689]
_cell_length_c [6.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdClF]
_chemical_formula_sum '[Nd4 Cl4 F4]'
_cell_volume [265.9692]
_cell_formula_units_Z [4]
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  0.2200  0.5000  0.7292  1
  Cl  Cl1  4  0.0730  0.5000  0.2908  1
  F  F2  4  0.1690  0.0000  0.9120  1
]