data_HfMoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   9.1
_cell_length_c   9.1
_cell_angle_alpha   18.37
_cell_angle_beta   18.37
_cell_angle_gamma   18.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoRu2
_chemical_formula_sum   'Hf1 Mo1 Ru2'
_cell_volume   65.47
_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  0.35  1.0
  Mo  Mo1  1  0.0  0.0  0.85  1.0
  Ru  Ru2  1  0.0  0.0  0.81  1.0
  Ru  Ru3  1  0.0  0.0  0.09  1.0

data_HfMoRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   2.91
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   100.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMoRu2
_chemical_formula_sum   'Hf2 Mo2 Ru4'
_cell_volume   130.93
_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  0.0  0.0  0.65  1.0
  Mo  Mo1  2  0.0  0.0  0.15  1.0
  Ru  Ru2  2  0.0  0.0  0.19  1.0
  Ru  Ru3  2  0.0  0.0  0.91  1.0

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