data_[Ba4Y12Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0472]
_cell_length_b [7.9097]
_cell_length_c [10.3276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaY3Ir]
_chemical_formula_sum '[Ba4 Y12 Ir4]'
_cell_volume [681.5349]
_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  4  0.3701  0.1789  0.4111  1
  Y  Y1  4  0.0348  0.6132  0.8612  1
  Y  Y2  4  0.2005  0.5088  0.5422  1
  Y  Y3  4  0.3233  0.6298  0.2517  1
  Ir  Ir4  4  0.0172  0.7475  0.1063  1
]