data_[Ba6Zn14Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9488]
_cell_length_b [4.9488]
_cell_length_c [26.5925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3Zn7Ir2]
_chemical_formula_sum '[Ba6 Zn14 Ir4]'
_cell_volume [651.2796]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.3178  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5000  1.0
  Zn  Zn2  8  0.0000  0.5000  0.0912  1.0
  Zn  Zn3  4  0.0000  0.0000  0.1840  1.0
  Zn  Zn4  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir5  4  0.0000  0.0000  0.0923  1.0
]