data_[Li3Hf6Zr3Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5612]
_cell_length_b [4.5612]
_cell_length_c [22.4529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiHf2ZrIr4]
_chemical_formula_sum '[Li3 Hf6 Zr3 Ir12]'
_cell_volume [404.5348]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1.0
  Hf  Hf1  6  0.0000  0.0000  0.2436  1.0
  Zr  Zr2  3  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  6  0.0000  0.0000  0.1230  1.0
  Ir  Ir4  6  0.0000  0.0000  0.3730  1.0
]