data_[Zr12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6250]
_cell_length_b [3.4939]
_cell_length_c [10.9929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3Ir2]
_chemical_formula_sum '[Zr12 Ir8]'
_cell_volume [408.0888]
_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
[
  Zr  Zr0  4  0.0556  0.2500  0.1315  1
  Zr  Zr1  4  0.1299  0.7500  0.5498  1
  Zr  Zr2  4  0.2149  0.2500  0.7859  1
  Ir  Ir3  4  0.0195  0.7500  0.3224  1
  Ir  Ir4  4  0.1814  0.7500  0.9778  1
]