data_HfFeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.92
_cell_length_c   2.85
_cell_angle_alpha   76.49
_cell_angle_beta   75.65
_cell_angle_gamma   27.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeIr
_chemical_formula_sum   'Hf1 Fe1 Ir1'
_cell_volume   45.36
_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
  Hf  Hf1  1  0.99  0.05  0.36  1.0
  Fe  Fe0  1  0.99  0.05  0.02  1.0
  Ir  Ir2  1  0.99  0.05  0.9  1.0

data_HfFeIr
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   2.85
_cell_length_b   11.15
_cell_length_c   2.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   HfFeIr
_chemical_formula_sum   'Hf2 Fe2 Ir2'
_cell_volume   90.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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
  Hf  Hf0  2  0.0  0.0  0.59  1.0
  Fe  Fe1  2  0.0  0.0  0.93  1.0
  Ir  Ir2  2  0.0  0.0  0.05  1.0

Hf Fe Ir
Hf Fe Ir 0 1 o o o 1 2 o o - 