data_NbFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   142.91
_cell_angle_beta   130.15
_cell_angle_gamma   63.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Ir
_chemical_formula_sum   'Nb1 Fe2 Ir1'
_cell_volume   55.87
_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
  Nb  Nb3  1  0.0  0.0  0.39  1.0
  Fe  Fe0  1  0.58  0.0  0.07  1.0
  Fe  Fe1  1  0.0  0.0  0.01  1.0
  Ir  Ir2  1  0.58  0.0  0.18  1.0

data_NbFe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.19
_cell_length_c   4.97
_cell_angle_alpha   114.93
_cell_angle_beta   108.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Ir
_chemical_formula_sum   'Nb1 Fe2 Ir1'
_cell_volume   55.87
_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
  Nb  Nb0  1  0.61  0.61  0.61  1.0
  Fe  Fe1  1  0.51  0.93  0.51  1.0
  Fe  Fe2  1  0.99  0.99  0.99  1.0
  Ir  Ir3  1  0.4  0.82  0.4  1.0

Nb Fe Fe Ir
Nb Fe Fe Ir 0 1 - o o 0 3 - o o 0 2 o o o 1 3 o o o 