data_FeIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   116.95
_cell_angle_beta   116.95
_cell_angle_gamma   116.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeIr3
_chemical_formula_sum   'Fe1 Ir3'
_cell_volume   56.7
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.85  0.76  0.89  1.0
  Ir  Ir2  1  0.0  0.48  0.89  1.0
  Ir  Ir3  1  0.15  0.76  0.89  1.0

data_FeIr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   116.95
_cell_angle_beta   100.17
_cell_angle_gamma   100.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeIr3
_chemical_formula_sum   'Fe1 Ir3'
_cell_volume   56.7
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.89  0.03  0.13  1.0
  Ir  Ir2  1  0.89  0.74  0.13  1.0
  Ir  Ir3  1  0.89  0.89  0.41  1.0

Fe Ir Ir Ir