data_[Ba6Si8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1266]
_cell_length_b [4.1702]
_cell_length_c [9.1493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(Si2Ir)2]
_chemical_formula_sum '[Ba6 Si8 Ir4]'
_cell_volume [455.1127]
_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  4  0.1099  0.5000  0.3866  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Si  Si2  4  0.1246  0.0000  0.6948  1.0
  Si  Si3  4  0.2182  0.5000  0.0747  1.0
  Ir  Ir4  4  0.1968  0.5000  0.8083  1.0
]