data_[Nd12Ni4I6Cl2]
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
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3311]
_cell_length_b [12.6994]
_cell_length_c [8.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Ni2I3Cl]
_chemical_formula_sum '[Nd12 Ni4 I6 Cl2]'
_cell_volume [727.5672]
_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  0.2444  0.1809  0.1876  1
  Nd  Nd1  4  0.2004  0.5000  0.1857  1
  Ni  Ni2  4  0.0000  0.3329  0.0000  1
  I  I3  4  0.0000  0.1608  0.5000  1
  I  I4  2  0.0000  0.5000  0.5000  1
  Cl  Cl5  2  0.0000  0.0000  0.0000  1
]