data_[Li12Ni4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9632]
_cell_length_b [13.4300]
_cell_length_c [2.6351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li6Ni2Ir]
_chemical_formula_sum '[Li12 Ni4 Ir2]'
_cell_volume [243.4949]
_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
[
  Li  Li0  8  0.1814  0.3269  0.8413  1.0
  Li  Li1  4  0.1862  0.5000  0.3573  1.0
  Ni  Ni2  4  0.0000  0.1590  0.5000  1.0
  Ir  Ir3  2  0.0000  0.0000  0.0000  1.0
]