data_[Zn2B2Ir2]
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 [P2_1/m]
_cell_length_a [4.2415]
_cell_length_b [2.9166]
_cell_length_c [5.9757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZnBIr]
_chemical_formula_sum '[Zn2 B2 Ir2]'
_cell_volume [72.9459]
_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  2  0.2616  0.2500  0.0573  1.0
  B  B1  2  0.3558  0.2500  0.4522  1.0
  Ir  Ir2  2  0.1777  0.7500  0.6699  1.0
]