data_HfFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.68
_cell_angle_alpha   102.5
_cell_angle_beta   102.5
_cell_angle_gamma   34.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeOs2
_chemical_formula_sum   'Hf1 Fe1 Os2'
_cell_volume   60.61
_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  0.49  0.0  0.35  1.0
  Fe  Fe0  1  0.98  0.0  0.16  1.0
  Os  Os2  1  0.06  0.0  0.23  1.0
  Os  Os3  1  0.69  0.0  0.1  1.0

data_HfFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.68
_cell_length_c   4.83
_cell_angle_alpha   102.5
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeOs2
_chemical_formula_sum   'Hf1 Fe1 Os2'
_cell_volume   60.61
_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  0.35  0.49  1.0
  Fe  Fe1  1  0.0  0.16  0.98  1.0
  Os  Os2  1  0.0  0.1  0.69  1.0
  Os  Os3  1  0.0  0.23  0.06  1.0

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