data_KHfTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   153.22
_cell_angle_beta   124.35
_cell_angle_gamma   62.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfTi2
_chemical_formula_sum   'K1 Hf1 Ti2'
_cell_volume   96.71
_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  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.46  1.0
  Ti  Ti2  1  0.0  0.99  0.39  1.0
  Ti  Ti3  1  0.48  0.0  0.07  1.0

data_KHfTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.97
_cell_length_c   6.4
_cell_angle_alpha   117.82
_cell_angle_beta   103.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfTi2
_chemical_formula_sum   'K1 Hf1 Ti2'
_cell_volume   96.71
_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  0.54  0.54  0.54  1.0
  Ti  Ti2  1  0.41  0.93  0.41  1.0
  Ti  Ti3  1  0.61  0.6  0.6  1.0

K Hf Ti Ti
K Hf Ti Ti 0 0 o + + 0 2 o - o 0 3 o o o 0 1 o o o 1 2 o - o 1 3 o o + 1 3 - o o 2 3 - + o 3 3 o + + 