data_[Ba1Re1Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Re  1.9000  1.3500  0.7125
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.0070]
_cell_length_b [4.4043]
_cell_length_c [6.6311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaReIr2]
_chemical_formula_sum '[Ba1 Re1 Ir2]'
_cell_volume [86.9642]
_cell_formula_units_Z [1]
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  1  0.2977  0.5000  0.7789  1
  Re  Re1  1  0.4770  0.0000  0.3629  1
  Ir  Ir2  1  0.8380  0.5000  0.3084  1
  Ir  Ir3  1  0.8873  0.0000  0.0499  1
]