data_[Ni3Ir6Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [11.0419]
_cell_length_b [11.0419]
_cell_length_c [5.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ni(IrSe3)2]
_chemical_formula_sum '[Ni3 Ir6 Se18]'
_cell_volume [534.2681]
_cell_formula_units_Z [3]
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  0.3333  0.6667  0.5075  1
  Ni  Ni1  1  0.0000  0.0000  0.0000  1
  Ir  Ir2  6  0.0000  0.3362  0.0000  1
  Se  Se3  6  0.0956  0.5478  0.2808  1
  Se  Se4  6  0.1100  0.2200  0.2504  1
  Se  Se5  6  0.2140  0.4280  0.7252  1
]