data_[Y12Sn12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4462]
_cell_length_b [15.2719]
_cell_length_c [5.8319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y3Sn3Ir2]
_chemical_formula_sum '[Y12 Sn12 Ir8]'
_cell_volume [752.2578]
_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
[
  Y  Y0  8  0.0322  0.6126  0.6103  1
  Y  Y1  4  0.1724  0.7500  0.1399  1
  Sn  Sn2  8  0.1903  0.5344  0.1111  1
  Sn  Sn3  4  0.1793  0.2500  0.1302  1
  Ir  Ir4  8  0.0884  0.1110  0.8690  1
]