data_[Cr1Co1Ir1]
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 [P3m1]
_cell_length_a [2.6310]
_cell_length_b [2.6310]
_cell_length_c [6.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CrCoIr]
_chemical_formula_sum '[Cr1 Co1 Ir1]'
_cell_volume [37.5031]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.3253  1
  Co  Co1  1  0.0000  0.0000  0.0140  1
  Ir  Ir2  1  0.3333  0.6667  0.6607  1
]