data_[Ba4Bi4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.4071]
_cell_length_b [4.4022]
_cell_length_c [9.4320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaBiIr]
_chemical_formula_sum '[Ba4 Bi4 Ir4]'
_cell_volume [406.2887]
_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  2  0.0521  0.5000  0.4530  1
  Ba  Ba1  2  0.2478  0.5000  0.9774  1
  Bi  Bi2  2  0.1289  0.0000  0.1840  1
  Bi  Bi3  2  0.4543  0.5000  0.7322  1
  Ir  Ir4  2  0.2869  0.5000  0.3710  1
  Ir  Ir5  2  0.3186  0.0000  0.5330  1
]