data_[Tm3B18Ir36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.3166]
_cell_length_b [10.3166]
_cell_length_c [8.1191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm(BIr2)6]
_chemical_formula_sum '[Tm3 B18 Ir36]'
_cell_volume [748.3631]
_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
[
  Tm  Tm0  3  0.0000  0.0000  0.0000  1.0
  B  B1  18  0.0418  0.5209  0.2901  1.0
  Ir  Ir2  18  0.0000  0.3651  0.5000  1.0
  Ir  Ir3  18  0.0867  0.1733  0.3573  1.0
]