data_[Cr8B8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.2022]
_cell_length_b [9.3386]
_cell_length_c [2.9090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Cr2B2Ir]
_chemical_formula_sum '[Cr8 B8 Ir4]'
_cell_volume [195.6517]
_cell_formula_units_Z [4]
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
[
  Cr  Cr0  4  0.0627  0.6401  0.0000  1.0
  Cr  Cr1  4  0.1901  0.8603  0.5000  1.0
  B  B2  4  0.1169  0.4629  0.5000  1.0
  B  B3  4  0.1254  0.2721  0.5000  1.0
  Ir  Ir4  4  0.1253  0.1047  0.0000  1.0
]