data_[Ni2Ru2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.7965]
_cell_length_b [3.9945]
_cell_length_c [18.0269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiRuI4]
_chemical_formula_sum '[Ni2 Ru2 I8]'
_cell_volume [993.4689]
_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
[
  Ni  Ni0  2  0.1224  0.7500  0.4999  1
  Ru  Ru1  2  0.3738  0.2500  0.5000  1
  I  I2  2  0.0422  0.2500  0.5840  1
  I  I3  2  0.2099  0.2500  0.4185  1
  I  I4  2  0.2927  0.7500  0.5789  1
  I  I5  2  0.4584  0.7500  0.4221  1
]