data_HfMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   3.82
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoIr2
_chemical_formula_sum   'Hf1 Mo1 Ir2'
_cell_volume   66.32
_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  Hf0  1  0.48  0.91  0.53  1.0
  Mo  Mo3  1  0.0  0.0  0.72  1.0
  Ir  Ir1  1  0.0  0.0  0.81  1.0
  Ir  Ir2  1  0.48  0.91  0.61  1.0

data_HfMoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.82
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoIr2
_chemical_formula_sum   'Hf1 Mo1 Ir2'
_cell_volume   66.32
_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  Hf0  1  0.48  0.91  0.53  1.0
  Mo  Mo1  1  0.0  0.0  0.72  1.0
  Ir  Ir2  1  0.0  0.0  0.81  1.0
  Ir  Ir3  1  0.48  0.91  0.61  1.0

Hf Mo Ir Ir
Hf Mo Ir Ir 0 3 o o o 1 2 o o o 