data_[Ba4Sr2Ir2]
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 [Cm]
_cell_length_a [11.3996]
_cell_length_b [4.1827]
_cell_length_c [8.1252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2SrIr]
_chemical_formula_sum '[Ba4 Sr2 Ir2]'
_cell_volume [359.4933]
_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
[
  Ba  Ba0  2  0.0015  0.0000  0.9180  1.0
  Ba  Ba1  2  0.3451  0.5000  0.3303  1.0
  Sr  Sr2  2  0.1851  0.0000  0.6267  1.0
  Ir  Ir3  2  0.4682  0.0000  0.6251  1.0
]