data_Hf2OsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2OsCl
_chemical_formula_sum   'Hf2 Os1 Cl1'
_cell_volume   75.14
_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  0.63  0.0  0.26  1.0
  Hf  Hf2  1  0.63  0.0  0.47  1.0
  Os  Os3  1  0.0  0.0  0.37  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Hf2OsCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2OsCl
_chemical_formula_sum   'Hf2 Os1 Cl1'
_cell_volume   75.14
_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  0.63  0.0  0.26  1.0
  Hf  Hf1  1  0.63  0.0  0.47  1.0
  Os  Os2  1  0.0  0.0  0.37  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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