data_[Tm16Cu4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0276]
_cell_length_b [5.0114]
_cell_length_c [6.5817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm8Cu2Ir]
_chemical_formula_sum '[Tm16 Cu4 Ir2]'
_cell_volume [537.7144]
_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  0.0326  0.0000  0.7921  1
  Tm  Tm1  4  0.0908  0.5000  0.4407  1
  Tm  Tm2  4  0.1666  0.5000  0.9775  1
  Tm  Tm3  4  0.2007  0.0000  0.3235  1
  Cu  Cu4  4  0.1846  0.0000  0.7214  1
  Ir  Ir5  2  0.0000  0.5000  0.0000  1
]