data_[Nd12C2N4Cl6]
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
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7858]
_cell_length_b [3.7199]
_cell_length_c [8.2769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6CN2Cl3]
_chemical_formula_sum '[Nd12 C2 N4 Cl6]'
_cell_volume [508.8185]
_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  0.0149  0.0000  0.2195  1.0
  Nd  Nd1  4  0.1537  0.5000  0.1190  1.0
  Nd  Nd2  4  0.1808  0.5000  0.5484  1.0
  C  C3  2  0.0000  0.5000  0.0000  1.0
  N  N4  4  0.1679  0.0000  0.3352  1.0
  Cl  Cl5  4  0.1652  0.0000  0.8329  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]