data_[Ba16Sr4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.4555]
_cell_length_b [8.7072]
_cell_length_c [7.2988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4SrIr]
_chemical_formula_sum '[Ba16 Sr4 Ir4]'
_cell_volume [1251.0181]
_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  0.1071  0.2548  0.6113  1.0
  Ba  Ba1  4  0.0000  0.2681  0.0000  1.0
  Ba  Ba2  4  0.1789  0.5000  0.2252  1.0
  Sr  Sr3  4  0.1956  0.0000  0.1807  1.0
  Ir  Ir4  4  0.0284  0.5000  0.3570  1.0
]