data_HfNbRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   121.2
_cell_angle_beta   121.2
_cell_angle_gamma   87.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbRu2
_chemical_formula_sum   'Hf1 Nb1 Ru2'
_cell_volume   65.89
_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  0.0  0.28  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.24  0.64  1.0
  Ru  Ru3  1  0.24  0.0  0.64  1.0

data_HfNbRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   133.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNbRu2
_chemical_formula_sum   'Hf2 Nb2 Ru4'
_cell_volume   131.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.22  0.5  0.72  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  4  0.48  0.12  0.6  1.0

Hf Nb Ru Ru
Hf Nb Ru Ru 0 2 o o o 0 1 o o o 0 3 o o o 2 3 o o o 