data_[Tm4Sc8Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.6352]
_cell_length_b [13.8982]
_cell_length_c [6.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TmSc2Ir3]
_chemical_formula_sum '[Tm4 Sc8 Ir12]'
_cell_volume [424.1042]
_cell_formula_units_Z [4]
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  0.0000  0.3343  0.0000  1
  Sc  Sc1  4  0.0000  0.3335  0.5000  1
  Sc  Sc2  2  0.0000  0.0000  0.0000  1
  Sc  Sc3  2  0.0000  0.0000  0.5000  1
  Ir  Ir4  8  0.0000  0.1643  0.2602  1
  Ir  Ir5  4  0.0000  0.5000  0.2572  1
]