data_[Mg3Zn8Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.1116]
_cell_length_b [5.1116]
_cell_length_c [8.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg3Zn8Ir]
_chemical_formula_sum '[Mg3 Zn8 Ir1]'
_cell_volume [186.4827]
_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
[
  Mg  Mg0  1  0.0000  0.0000  0.9156  1
  Mg  Mg1  1  0.6667  0.3333  0.0638  1
  Mg  Mg2  1  0.6667  0.3333  0.4520  1
  Zn  Zn3  3  0.1617  0.3234  0.2569  1
  Zn  Zn4  3  0.5037  0.0073  0.7447  1
  Zn  Zn5  1  0.3333  0.6667  0.0038  1
  Zn  Zn6  1  0.3333  0.6667  0.5020  1
  Ir  Ir7  1  0.0000  0.0000  0.5581  1
]