data_Hf2BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BAu
_chemical_formula_sum   'Hf2 B1 Au1'
_cell_volume   65.38
_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  0.93  0.0  0.54  1.0
  Hf  Hf3  1  0.93  0.0  1.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.77  1.0

data_Hf2BAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BAu
_chemical_formula_sum   'Hf2 B1 Au1'
_cell_volume   65.38
_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  0.93  0.0  0.54  1.0
  Hf  Hf1  1  0.93  0.0  1.0  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.77  1.0

Hf Hf B Au
Hf Hf B Au 0 3 + o o 1 2 + o + 1 3 + o o 2 3 o o - 