data_[Nd4C4I4]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5943]
_cell_length_b [4.0726]
_cell_length_c [11.5172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdCI]
_chemical_formula_sum '[Nd4 C4 I4]'
_cell_volume [355.6659]
_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  0.1453  0.0000  0.1261  1.0
  C  C1  4  0.0753  0.5000  0.9741  1.0
  I  I2  4  0.1753  0.0000  0.6866  1.0
]