data_Hf2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   146.08
_cell_angle_beta   135.23
_cell_angle_gamma   57.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BiRu
_chemical_formula_sum   'Hf2 Bi1 Ru1'
_cell_volume   83.41
_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  0.0  0.0  0.04  1.0
  Hf  Hf2  1  0.74  0.0  0.01  1.0
  Bi  Bi0  1  0.0  0.28  0.3  1.0
  Ru  Ru3  1  0.0  0.0  0.15  1.0

data_Hf2BiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.56
_cell_length_c   5.98
_cell_angle_alpha   112.38
_cell_angle_beta   106.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BiRu
_chemical_formula_sum   'Hf2 Bi1 Ru1'
_cell_volume   83.41
_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  0.01  0.26  1.0
  Hf  Hf1  1  0.0  0.04  0.04  1.0
  Bi  Bi2  1  0.72  0.02  0.02  1.0
  Ru  Ru3  1  0.0  0.15  0.15  1.0

Hf Hf Bi Ru
Hf Hf Bi Ru 0 3 o o o 0 2 o o o 1 3 + o o 2 3 o o o 