data_[Zr1Si1Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.9584]
_cell_length_b [4.3130]
_cell_length_c [5.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrSiIr2]
_chemical_formula_sum '[Zr1 Si1 Ir2]'
_cell_volume [64.0620]
_cell_formula_units_Z [1]
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  1  0.2784  0.5000  0.7418  1
  Si  Si1  1  0.6767  0.0000  0.4764  1
  Ir  Ir2  1  0.5862  0.5000  0.2721  1
  Ir  Ir3  1  0.9587  0.0000  0.0097  1
]