data_[Cr4Co4Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Co  1.8800  1.3500  0.7683
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7090]
_cell_length_b [2.6861]
_cell_length_c [9.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrCoIr3]
_chemical_formula_sum '[Cr4 Co4 Ir12]'
_cell_volume [266.5040]
_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  0.0231  0.0000  0.1528  1
  Co  Co1  4  0.2048  0.5000  0.3292  1
  Ir  Ir2  4  0.0887  0.0000  0.4494  1
  Ir  Ir3  4  0.1230  0.5000  0.7316  1
  Ir  Ir4  4  0.1620  0.5000  0.0442  1
]