data_[Tm3Si6Ni2Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.2022]
_cell_length_b [5.2022]
_cell_length_c [9.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tm3Si6Ni2Ir]
_chemical_formula_sum '[Tm3 Si6 Ni2 Ir1]'
_cell_volume [212.0569]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.5753  1
  Tm  Tm1  1  0.0000  0.0000  0.0000  1
  Si  Si2  6  0.1685  0.3371  0.2760  1
  Ni  Ni3  2  0.3333  0.6667  0.0792  1
  Ir  Ir4  1  0.0000  0.0000  0.5000  1
]