data_[Ni4Ir2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1888]
_cell_length_b [2.6913]
_cell_length_c [7.2670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni2IrCl]
_chemical_formula_sum '[Ni4 Ir2 Cl2]'
_cell_volume [132.5599]
_cell_formula_units_Z [2]
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
[
  Ni  Ni0  4  0.1400  0.0000  0.8255  1
  Ir  Ir1  2  0.0000  0.5000  0.0000  1
  Cl  Cl2  2  0.0000  0.5000  0.5000  1
]