data_[Nd12C4O2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3279]
_cell_length_b [11.0964]
_cell_length_c [6.5789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6C2OF3]
_chemical_formula_sum '[Nd12 C4 O2 F6]'
_cell_volume [439.8576]
_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  8  0.2361  0.1654  0.2189  1.0
  Nd  Nd1  4  0.2334  0.5000  0.2187  1.0
  C  C2  4  0.0000  0.3330  0.0000  1.0
  O  O3  2  0.0000  0.0000  0.0000  1.0
  F  F4  4  0.0000  0.2027  0.5000  1.0
  F  F5  2  0.0000  0.5000  0.5000  1.0
]