data_[Tm12Zr4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.6395]
_cell_length_b [13.1803]
_cell_length_c [6.8900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Tm3ZrIr2]
_chemical_formula_sum '[Tm12 Zr4 Ir8]'
_cell_volume [602.9394]
_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  8  0.0000  0.2296  0.2500  1
  Tm  Tm1  4  0.0000  0.5000  0.2500  1
  Zr  Zr2  4  0.0000  0.0000  0.0000  1
  Ir  Ir3  8  0.2148  0.3633  0.0000  1
]