data_BaHf2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.15
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Os
_chemical_formula_sum   'Ba1 Hf2 Os1'
_cell_volume   108.37
_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
  Ba  Ba0  1  0.0  0.0  0.72  1.0
  Hf  Hf1  1  0.67  0.08  0.61  1.0
  Hf  Hf2  1  0.0  0.0  0.32  1.0
  Os  Os3  1  0.67  0.08  0.08  1.0

data_BaHf2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.15
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Os
_chemical_formula_sum   'Ba1 Hf2 Os1'
_cell_volume   108.37
_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
  Ba  Ba0  1  0.0  0.0  0.72  1.0
  Hf  Hf1  1  0.0  0.0  0.32  1.0
  Hf  Hf2  1  0.67  0.08  0.61  1.0
  Os  Os3  1  0.67  0.08  0.08  1.0

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