data_[Zr10Ti2Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2815]
_cell_length_b [6.6148]
_cell_length_c [4.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr5TiIr6]
_chemical_formula_sum '[Zr10 Ti2 Ir12]'
_cell_volume [423.1141]
_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
[
  Zr  Zr0  4  0.1657  0.5000  0.6512  1
  Zr  Zr1  4  0.1710  0.0000  0.6496  1
  Zr  Zr2  2  0.0000  0.5000  0.0000  1
  Ti  Ti3  2  0.0000  0.0000  0.0000  1
  Ir  Ir4  8  0.1555  0.2382  0.1286  1
  Ir  Ir5  4  0.0000  0.2341  0.5000  1
]