data_[Zr4Zn4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9934]
_cell_length_b [4.2913]
_cell_length_c [6.4335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrZnIr]
_chemical_formula_sum '[Zr4 Zn4 Ir4]'
_cell_volume [211.7806]
_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  0.0661  0.5000  0.3295  1.0
  Zn  Zn1  4  0.1556  0.0000  0.0765  1.0
  Ir  Ir2  4  0.1761  0.0000  0.6920  1.0
]