data_[B8Mo8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.4122]
_cell_length_b [9.4557]
_cell_length_c [3.2574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [B2Mo2Ir]
_chemical_formula_sum '[B8 Mo8 Ir4]'
_cell_volume [228.3036]
_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
[
  B  B0  4  0.1162  0.4597  0.5000  1.0
  B  B1  4  0.1246  0.2629  0.5000  1.0
  Mo  Mo2  4  0.0721  0.6380  0.0000  1.0
  Mo  Mo3  4  0.1900  0.8695  0.5000  1.0
  Ir  Ir4  4  0.1208  0.1112  0.0000  1.0
]