data_[Ba4Ta2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8408]
_cell_length_b [5.7903]
_cell_length_c [11.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ba2TaIr]
_chemical_formula_sum '[Ba4 Ta2 Ir2]'
_cell_volume [259.9584]
_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  0.0000  0.0000  0.0087  1
  Ba  Ba1  2  0.0000  0.5000  0.2130  1
  Ta  Ta2  2  0.0000  0.5000  0.8245  1
  Ir  Ir3  2  0.0000  0.0000  0.4537  1
]