data_[Nd12Co4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Co  1.8800  1.3500  0.7683
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9999]
_cell_length_b [3.9084]
_cell_length_c [10.8176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3CoI]
_chemical_formula_sum '[Nd12 Co4 I4]'
_cell_volume [604.3009]
_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  0.0288  0.0000  0.3594  1
  Nd  Nd1  4  0.1499  0.5000  0.8881  1
  Nd  Nd2  4  0.2253  0.0000  0.6446  1
  Co  Co3  4  0.0853  0.5000  0.5903  1
  I  I4  4  0.1279  0.0000  0.1230  1
]