data_HfCrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   143.63
_cell_angle_beta   125.76
_cell_angle_gamma   67.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrRu2
_chemical_formula_sum   'Hf1 Cr1 Ru2'
_cell_volume   60.66
_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  0.2  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.57  0.0  0.91  1.0
  Ru  Ru3  1  0.0  0.3  0.29  1.0

data_HfCrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.59
_cell_length_c   5.04
_cell_angle_alpha   117.12
_cell_angle_beta   108.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrRu2
_chemical_formula_sum   'Hf1 Cr1 Ru2'
_cell_volume   60.66
_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  0.2  0.2  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.91  0.34  1.0
  Ru  Ru3  1  0.7  1.0  1.0  1.0

Hf Cr Ru Ru
Hf Cr Ru Ru 0 3 o o o 0 1 o o o 0 2 - o - 1 3 o o o 1 2 - o - 2 3 + o + 