data_KHfAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.97
_cell_length_b   10.97
_cell_length_c   10.97
_cell_angle_alpha   16.44
_cell_angle_beta   16.44
_cell_angle_gamma   16.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfAl2
_chemical_formula_sum   'K1 Hf1 Al2'
_cell_volume   92.23
_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  0.23  1.0
  Al  Al0  1  0.0  0.0  0.68  1.0
  Al  Al1  1  0.0  0.0  0.78  1.0

data_KHfAl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   3.14
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   99.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHfAl2
_chemical_formula_sum   'K2 Hf2 Al4'
_cell_volume   184.45
_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  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.77  1.0
  Al  Al2  2  0.0  0.0  0.22  1.0
  Al  Al3  2  0.0  0.0  0.32  1.0

K Hf Al Al