data_[Ba16Li4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0573]
_cell_length_b [14.5585]
_cell_length_c [7.6462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba4LiIr]
_chemical_formula_sum '[Ba16 Li4 Ir4]'
_cell_volume [1070.6158]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  8  0.0992  0.1592  0.0411  1.0
  Ba  Ba1  8  0.2287  0.4235  0.3991  1.0
  Li  Li2  4  0.0000  0.3688  0.7500  1.0
  Ir  Ir3  4  0.0000  0.0006  0.2500  1.0
]