data_[Zr2B12Ir4]
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 [C2/m]
_cell_length_a [9.4983]
_cell_length_b [5.5608]
_cell_length_c [3.6013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(B3Ir)2]
_chemical_formula_sum '[Zr2 B12 Ir4]'
_cell_volume [180.9952]
_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  0.0000  0.0000  0.5000  1
  B  B1  8  0.1791  0.2434  0.1046  1
  B  B2  4  0.0000  0.3277  0.0000  1
  Ir  Ir3  4  0.1510  0.5000  0.5445  1
]