data_[Ca6Zn8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.3586]
_cell_length_b [4.3586]
_cell_length_c [23.5630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ca3(Zn2Ir)2]
_chemical_formula_sum '[Ca6 Zn8 Ir4]'
_cell_volume [387.6704]
_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
[
  Ca  Ca0  2  0.3333  0.6667  0.0791  1
  Ca  Ca1  2  0.3333  0.6667  0.4108  1
  Ca  Ca2  2  0.3333  0.6667  0.7434  1
  Zn  Zn3  2  0.0000  0.0000  0.1727  1
  Zn  Zn4  2  0.6667  0.3333  0.3335  1
  Zn  Zn5  2  0.6667  0.3333  0.8305  1
  Zn  Zn6  1  0.0000  0.0000  0.5000  1
  Zn  Zn7  1  0.6667  0.3333  0.5000  1
  Ir  Ir8  2  0.0000  0.0000  0.3329  1
  Ir  Ir9  1  0.0000  0.0000  0.0000  1
  Ir  Ir10  1  0.6667  0.3333  0.0000  1
]