data_HfCrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   149.38
_cell_angle_beta   149.38
_cell_angle_gamma   43.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrFe
_chemical_formula_sum   'Hf1 Cr1 Fe1'
_cell_volume   44.1
_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  0.85  1.0
  Cr  Cr0  1  0.0  0.0  0.04  1.0
  Fe  Fe1  1  0.0  0.0  0.68  1.0

data_HfCrFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   111.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCrFe
_chemical_formula_sum   'Hf2 Cr2 Fe2'
_cell_volume   88.2
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.35  0.5  0.85  1.0
  Cr  Cr1  2  0.04  0.0  0.04  1.0
  Fe  Fe2  2  0.18  0.5  0.68  1.0

Hf Cr Fe
Hf Cr Fe 0 2 o o o 0 1 o o + 