data_[Nd2C2I2N4]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4767]
_cell_length_b [4.0875]
_cell_length_c [8.1965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdCIN2]
_chemical_formula_sum '[Nd2 C2 I2 N4]'
_cell_volume [181.2402]
_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  2  0.1746  0.7500  0.7084  1.0
  C  C1  2  0.3510  0.7500  0.3704  1.0
  I  I2  2  0.2631  0.2500  0.0568  1.0
  N  N3  2  0.1295  0.7500  0.3924  1.0
  N  N4  2  0.4313  0.2500  0.6477  1.0
]