data_[Nb1Cd1Pd1Ru1I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cd  1.6900  1.5500  1.0900
  Pd  2.2000  1.4000  0.8462
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9367]
_cell_length_b [4.4427]
_cell_length_c [6.5497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NbCdPdRuI]
_chemical_formula_sum '[Nb1 Cd1 Pd1 Ru1 I1]'
_cell_volume [114.5508]
_cell_formula_units_Z [1]
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
[
  Nb  Nb0  1  0.0000  0.5000  0.0848  1
  Cd  Cd1  1  0.5000  0.0000  0.1352  1
  Pd  Pd2  1  0.0000  0.0000  0.8294  1
  Ru  Ru3  1  0.5000  0.5000  0.8591  1
  I  I4  1  0.0000  0.5000  0.5223  1
]