data_[Tm12Ir2Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5181]
_cell_length_b [7.2521]
_cell_length_c [11.1756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm6IrRu2]
_chemical_formula_sum '[Tm12 Ir2 Ru4]'
_cell_volume [440.6781]
_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
[
  Tm  Tm0  4  0.0738  0.0410  0.2391  1
  Tm  Tm1  4  0.2188  0.6701  0.0705  1
  Tm  Tm2  4  0.3988  0.1708  0.0731  1
  Ru  Ru3  4  0.3111  0.1328  0.7768  1
  Ir  Ir4  2  0.5000  0.0000  0.5000  1
]