data_[Cr4Ni5Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6081]
_cell_length_b [4.9484]
_cell_length_c [6.3393]
_cell_angle_alpha [105.2388]
_cell_angle_beta [99.1412]
_cell_angle_gamma [100.9225]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr4Ni5Ir2]
_chemical_formula_sum '[Cr4 Ni5 Ir2]'
_cell_volume [133.5799]
_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  0.0337  0.8845  0.6088  1
  Cr  Cr1  1  0.0825  0.2974  0.4674  1
  Cr  Cr2  1  0.7366  0.2444  0.1357  1
  Cr  Cr3  1  0.9291  0.4944  0.8044  1
  Ni  Ni4  1  0.2112  0.5896  0.1916  1
  Ni  Ni5  1  0.4089  0.3375  0.8341  1
  Ni  Ni6  1  0.5261  0.0287  0.4689  1
  Ni  Ni7  1  0.6020  0.4983  0.4436  1
  Ni  Ni8  1  0.7507  0.7558  0.1873  1
  Ir  Ir9  1  0.1671  0.0297  0.0590  1
  Ir  Ir10  1  0.5521  0.8399  0.7994  1
]