data_Hf2NiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.57
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiOs
_chemical_formula_sum   'Hf2 Ni1 Os1'
_cell_volume   67.05
_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  0.61  0.0  0.57  1.0
  Hf  Hf1  1  0.61  0.29  0.88  1.0
  Ni  Ni2  1  0.0  0.0  0.79  1.0
  Os  Os3  1  0.0  0.29  0.6  1.0

data_Hf2NiOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.56
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiOs
_chemical_formula_sum   'Hf2 Ni1 Os1'
_cell_volume   67.05
_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  0.39  0.12  0.71  1.0
  Hf  Hf1  1  0.39  0.43  0.0  1.0
  Ni  Ni2  1  0.0  0.21  0.0  1.0
  Os  Os3  1  0.0  0.4  0.71  1.0

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