data_[Zr2B8Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.6430]
_cell_length_b [7.6430]
_cell_length_c [3.5370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [ZrB4Ir3]
_chemical_formula_sum '[Zr2 B8 Ir6]'
_cell_volume [178.9326]
_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
[
  Zr  Zr0  2  0.3333  0.6667  0.7500  1.0
  B  B1  6  0.0513  0.6036  0.2500  1.0
  B  B2  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  6  0.0728  0.3300  0.2500  1.0
]