data_[Nd8Ni2I10]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7288]
_cell_length_b [4.1830]
_cell_length_c [9.1229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd4NiI5]
_chemical_formula_sum '[Nd8 Ni2 I10]'
_cell_volume [733.9557]
_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  0.0003  0.0000  0.7961  1.0
  Nd  Nd1  4  0.1449  0.5000  0.0756  1.0
  Ni  Ni2  2  0.0000  0.5000  0.0000  1.0
  I  I3  4  0.1671  0.0000  0.3476  1.0
  I  I4  4  0.1749  0.0000  0.8244  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]