data_[Re2Ni6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.0193]
_cell_length_b [7.0193]
_cell_length_c [4.3242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Re(NiIr)3]
_chemical_formula_sum '[Re2 Ni6 Ir6]'
_cell_volume [184.5100]
_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
[
  Re  Re0  2  0.3333  0.6667  0.2500  1.0
  Ni  Ni1  6  0.1059  0.6232  0.7500  1.0
  Ir  Ir2  6  0.0547  0.7998  0.2500  1.0
]