data_BaFeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   151.33
_cell_angle_beta   129.11
_cell_angle_gamma   59.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeIr2
_chemical_formula_sum   'Ba1 Fe1 Ir2'
_cell_volume   72.82
_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  0.05  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.5  0.93  1.0
  Ir  Ir3  1  0.44  0.0  0.12  1.0

data_BaFeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.0
_cell_length_c   5.82
_cell_angle_alpha   115.45
_cell_angle_beta   104.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeIr2
_chemical_formula_sum   'Ba1 Fe1 Ir2'
_cell_volume   72.82
_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  0.05  0.05  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.12  0.68  1.0
  Ir  Ir3  1  0.5  0.43  0.43  1.0

Ba Fe Ir Ir
Ba Fe Ir Ir 0 1 o o o 0 2 o - - 0 2 o o o 0 3 o o o 1 2 o - - 1 3 o o o 2 3 - o o 2 3 - + + 2 2 o + + 