data_KHf2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.16
_cell_length_b   11.16
_cell_length_c   11.16
_cell_angle_alpha   16.81
_cell_angle_beta   16.81
_cell_angle_gamma   16.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Zn
_chemical_formula_sum   'K1 Hf2 Zn1'
_cell_volume   101.56
_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  0.71  1.0
  Hf  Hf0  1  0.0  0.0  0.91  1.0
  Hf  Hf1  1  0.0  0.0  0.25  1.0
  Zn  Zn3  1  0.0  0.0  0.65  1.0

data_KHf2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   3.26
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   99.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHf2Zn
_chemical_formula_sum   'K2 Hf4 Zn2'
_cell_volume   203.11
_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  0.29  1.0
  Hf  Hf1  2  0.0  0.0  0.09  1.0
  Hf  Hf2  2  0.0  0.0  0.75  1.0
  Zn  Zn3  2  0.0  0.0  0.35  1.0

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