data_Ba2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   135.25
_cell_angle_beta   135.25
_cell_angle_gamma   65.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeIr
_chemical_formula_sum   'Ba2 Fe1 Ir1'
_cell_volume   109.19
_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  0.0  0.0  0.11  1.0
  Ba  Ba1  1  0.0  0.31  0.56  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.31  0.0  0.56  1.0

data_Ba2FeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   6.07
_cell_angle_alpha   112.38
_cell_angle_beta   112.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeIr
_chemical_formula_sum   'Ba2 Fe1 Ir1'
_cell_volume   109.19
_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  0.75  0.31  0.75  1.0
  Ba  Ba1  1  0.89  0.0  0.89  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.44  0.0  0.75  1.0

Ba Ba Fe Ir