data_[Zr4Ni2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3066]
_cell_length_b [4.2202]
_cell_length_c [6.6721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr2NiIr]
_chemical_formula_sum '[Zr4 Ni2 Ir2]'
_cell_volume [142.4189]
_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  2  0.2792  0.7500  0.0671  1
  Zr  Zr1  2  0.2880  0.7500  0.5688  1
  Ni  Ni2  2  0.1768  0.2500  0.3006  1
  Ir  Ir3  2  0.1731  0.2500  0.7875  1
]