data_[Ir6Rh3Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Rh  2.2800  1.3500  0.7450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [11.1098]
_cell_length_b [11.1098]
_cell_length_c [5.0850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ir2RhSe6]
_chemical_formula_sum '[Ir6 Rh3 Se18]'
_cell_volume [543.5489]
_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
[
  Ir  Ir0  6  0.0000  0.3361  0.0000  1
  Rh  Rh1  2  0.3333  0.6667  0.5111  1
  Rh  Rh2  1  0.0000  0.0000  0.0000  1
  Se  Se3  6  0.0947  0.5473  0.2755  1
  Se  Se4  6  0.1125  0.2251  0.2555  1
  Se  Se5  6  0.2132  0.4263  0.7281  1
]