data_[Zn2B6Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.8129]
_cell_length_b [2.8442]
_cell_length_c [23.5619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [ZnB3Ir4]
_chemical_formula_sum '[Zn2 B6 Ir8]'
_cell_volume [188.5059]
_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  1  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  1  0.5000  0.0000  0.5000  1.0
  B  B2  2  0.0000  0.0000  0.1225  1.0
  B  B3  2  0.0000  0.5000  0.2401  1.0
  B  B4  2  0.5000  0.0000  0.3766  1.0
  Ir  Ir5  2  0.0000  0.0000  0.3071  1.0
  Ir  Ir6  2  0.0000  0.5000  0.4169  1.0
  Ir  Ir7  2  0.5000  0.0000  0.1967  1.0
  Ir  Ir8  2  0.5000  0.5000  0.0844  1.0
]