data_KHfAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.21
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfAl2
_chemical_formula_sum   'K1 Hf1 Al2'
_cell_volume   100.62
_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  K3  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.0  0.89  1.0
  Al  Al0  1  0.54  0.1  0.54  1.0
  Al  Al1  1  0.54  0.1  0.23  1.0

data_KHfAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.21
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfAl2
_chemical_formula_sum   'K1 Hf1 Al2'
_cell_volume   100.62
_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  0.0  0.0  0.89  1.0
  Al  Al2  1  0.54  0.1  0.23  1.0
  Al  Al3  1  0.54  0.1  0.54  1.0

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