data_HfCrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   145.18
_cell_angle_beta   145.18
_cell_angle_gamma   50.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrRu
_chemical_formula_sum   'Hf1 Cr1 Ru1'
_cell_volume   46.21
_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  0.17  1.0
  Cr  Cr0  1  0.0  0.0  0.07  1.0
  Ru  Ru2  1  0.0  0.0  0.22  1.0

data_HfCrRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   115.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCrRu
_chemical_formula_sum   'Hf2 Cr2 Ru2'
_cell_volume   92.42
_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  0.17  0.0  0.17  1.0
  Cr  Cr1  2  0.07  0.0  0.07  1.0
  Ru  Ru2  2  0.22  0.0  0.22  1.0

Hf Cr Ru
Hf Cr Ru 0 2 o o o 0 1 o o o 