data_HfBeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.94
_cell_length_c   3.13
_cell_angle_alpha   71.9
_cell_angle_beta   71.27
_cell_angle_gamma   36.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeRu
_chemical_formula_sum   'Hf1 Be1 Ru1'
_cell_volume   43.28
_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  0.19  0.23  0.89  1.0
  Be  Be0  1  0.19  0.23  0.62  1.0
  Ru  Ru2  1  0.19  0.23  0.2  1.0

data_HfBeRu
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.13
_cell_length_b   8.86
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   HfBeRu
_chemical_formula_sum   'Hf2 Be2 Ru2'
_cell_volume   86.57
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  0.0  0.5  0.08  1.0
  Be  Be1  2  0.0  0.5  0.81  1.0
  Ru  Ru2  2  0.0  0.5  0.39  1.0

Hf Be Ru
Hf Be Ru 0 1 o o o 0 2 o o + 