data_HfCr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   2.76
_cell_angle_alpha   100.25
_cell_angle_beta   100.25
_cell_angle_gamma   117.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Ir
_chemical_formula_sum   'Hf1 Cr2 Ir1'
_cell_volume   58.79
_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  Hf2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.84  0.85  0.3  1.0
  Cr  Cr1  1  0.84  0.15  0.3  1.0
  Ir  Ir3  1  0.63  0.0  0.0  1.0

data_HfCr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.04
_cell_length_c   5.05
_cell_angle_alpha   116.53
_cell_angle_beta   100.25
_cell_angle_gamma   101.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Ir
_chemical_formula_sum   'Hf1 Cr2 Ir1'
_cell_volume   58.79
_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  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.15  0.85  0.69  1.0
  Cr  Cr2  1  0.45  0.15  1.0  1.0
  Ir  Ir3  1  0.0  0.0  0.63  1.0

Hf Cr Cr Ir
Hf Cr Cr Ir 0 1 - - o 0 2 - o o 1 2 o + o 2 3 o o o 