data_[Zn14Ir6]
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 [C2/m]
_cell_length_a [13.8171]
_cell_length_b [3.9218]
_cell_length_c [5.3604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn7Ir3]
_chemical_formula_sum '[Zn14 Ir6]'
_cell_volume [285.3147]
_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
[
  Zn  Zn0  4  0.0976  0.5000  0.8068  1.0
  Zn  Zn1  4  0.1077  0.5000  0.3047  1.0
  Zn  Zn2  4  0.2038  0.0000  0.1164  1.0
  Zn  Zn3  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir4  4  0.1909  0.0000  0.6108  1.0
  Ir  Ir5  2  0.0000  0.0000  0.0000  1.0
]