data_[Li12Ni2Ir4]
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 [7.1326]
_cell_length_b [13.7520]
_cell_length_c [2.5468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li6NiIr2]
_chemical_formula_sum '[Li12 Ni2 Ir4]'
_cell_volume [248.9526]
_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  0.1721  0.3212  0.8969  1.0
  Li  Li1  4  0.2065  0.5000  0.4181  1.0
  Ni  Ni2  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  4  0.0000  0.1589  0.5000  1.0
]