data_[Li2Ce2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ce  1.1200  1.8500  1.0800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9163]
_cell_length_b [3.9163]
_cell_length_c [7.7279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LiCeIr]
_chemical_formula_sum '[Li2 Ce2 Ir2]'
_cell_volume [118.5276]
_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  2  0.0000  0.0000  0.0000  1
  Ce  Ce1  2  0.0000  0.5000  0.6671  1
  Ir  Ir2  2  0.0000  0.5000  0.2738  1
]