data_[Nd12C6I2Cl4]
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
  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 [18.5236]
_cell_length_b [3.8319]
_cell_length_c [8.6117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6C3ICl2]
_chemical_formula_sum '[Nd12 C6 I2 Cl4]'
_cell_volume [563.2194]
_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  0.0151  0.0000  0.7089  1.0
  Nd  Nd1  4  0.1530  0.5000  0.6165  1.0
  Nd  Nd2  4  0.1833  0.5000  0.0495  1.0
  C  C3  4  0.1669  0.0000  0.8304  1.0
  C  C4  2  0.0000  0.5000  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl6  4  0.1703  0.0000  0.3371  1.0
]