data_[Cr9B6Ir6]
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 [R3m]
_cell_length_a [3.9075]
_cell_length_b [3.9075]
_cell_length_c [17.1059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cr3(BIr)2]
_chemical_formula_sum '[Cr9 B6 Ir6]'
_cell_volume [226.1874]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0926  1
  Cr  Cr1  3  0.0000  0.0000  0.3709  1
  Cr  Cr2  3  0.0000  0.0000  0.6725  1
  B  B3  3  0.0000  0.0000  0.2351  1
  B  B4  3  0.0000  0.0000  0.7978  1
  Ir  Ir5  3  0.0000  0.0000  0.5165  1
  Ir  Ir6  3  0.0000  0.0000  0.9395  1
]