data_HfFe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Os
_chemical_formula_sum   'Hf1 Fe2 Os1'
_cell_volume   59.1
_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  0.0  1.0
  Fe  Fe0  1  0.56  0.0  0.27  1.0
  Fe  Fe1  1  0.56  0.0  0.25  1.0
  Os  Os3  1  0.0  0.0  0.26  1.0

data_HfFe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Os
_chemical_formula_sum   'Hf1 Fe2 Os1'
_cell_volume   59.1
_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  Hf0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.56  0.0  0.25  1.0
  Fe  Fe2  1  0.56  0.0  0.27  1.0
  Os  Os3  1  0.0  0.0  0.26  1.0

Hf Fe Fe Os
Hf Fe Fe Os 0 0 o + o 0 0 + o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 + o o 2 3 + o o 