data_KHfRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   154.89
_cell_angle_beta   154.89
_cell_angle_gamma   35.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfRu
_chemical_formula_sum   'K1 Hf1 Ru1'
_cell_volume   80.13
_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
  K  K1  1  0.0  0.0  0.56  1.0
  Hf  Hf0  1  0.0  0.0  0.77  1.0
  Ru  Ru2  1  0.0  0.0  0.21  1.0

data_KHfRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   107.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHfRu
_chemical_formula_sum   'K2 Hf2 Ru2'
_cell_volume   160.26
_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
  K  K0  2  0.0  0.0  0.44  1.0
  Hf  Hf1  2  0.0  0.0  0.23  1.0
  Ru  Ru2  2  0.0  0.0  0.79  1.0

K Hf Ru
K Hf Ru 0 1 o o o 0 2 o o o 1 2 o o + 2 2 + o + 2 2 o + + 