data_[Cr4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7664]
_cell_length_b [2.7153]
_cell_length_c [6.4042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrIr2]
_chemical_formula_sum '[Cr4 Ir8]'
_cell_volume [164.2192]
_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  0.1921  0.5000  0.6379  1.0
  Ir  Ir1  4  0.0317  0.0000  0.3150  1.0
  Ir  Ir2  4  0.1422  0.5000  0.0363  1.0
]