data_KHf2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ni
_chemical_formula_sum   'K1 Hf2 Ni1'
_cell_volume   87.45
_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  K2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.46  0.43  0.46  1.0
  Hf  Hf1  1  0.46  0.57  0.46  1.0
  Ni  Ni3  1  0.92  0.0  0.0  1.0

data_KHf2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.84
_cell_length_c   5.91
_cell_angle_alpha   119.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ni
_chemical_formula_sum   'K1 Hf2 Ni1'
_cell_volume   87.45
_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  K0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.46  0.43  0.89  1.0
  Hf  Hf2  1  0.46  0.57  0.03  1.0
  Ni  Ni3  1  0.0  0.0  0.92  1.0

K Hf Hf Ni
K Hf Hf Ni 0 3 - o o 1 2 o o o 