data_[Zn6Ni12Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  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 [7.9259]
_cell_length_b [3.7027]
_cell_length_c [8.1578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zn3Ni6Ir]
_chemical_formula_sum '[Zn6 Ni12 Ir2]'
_cell_volume [239.1860]
_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  2  0.2480  0.2500  0.0083  1
  Zn  Zn1  2  0.3520  0.7500  0.8049  1
  Zn  Zn2  2  0.4516  0.2500  0.6017  1
  Ni  Ni3  2  0.0492  0.7500  0.9009  1
  Ni  Ni4  2  0.1496  0.7500  0.2018  1
  Ni  Ni5  2  0.1524  0.2500  0.7056  1
  Ni  Ni6  2  0.2533  0.7500  0.5026  1
  Ni  Ni7  2  0.3483  0.2500  0.3015  1
  Ni  Ni8  2  0.4485  0.7500  0.1025  1
  Ir  Ir9  2  0.0506  0.2500  0.3975  1
]