data_[Zn5Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [4.8414]
_cell_length_b [4.8414]
_cell_length_c [4.2577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Zn5Ir]
_chemical_formula_sum '[Zn5 Ir1]'
_cell_volume [86.4266]
_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
[
  Zn  Zn0  3  0.0000  0.3320  0.0000  1.0
  Zn  Zn1  2  0.3333  0.6667  0.5000  1.0
  Ir  Ir2  1  0.0000  0.0000  0.5000  1.0
]