data_KHf2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   131.49
_cell_angle_beta   131.49
_cell_angle_gamma   71.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Zr
_chemical_formula_sum   'K1 Hf2 Zr1'
_cell_volume   101.63
_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  0.0  0.0  0.64  1.0
  Hf  Hf1  1  0.0  0.34  0.32  1.0
  Zr  Zr3  1  0.34  0.0  0.32  1.0

data_KHf2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.7
_cell_angle_alpha   114.26
_cell_angle_beta   114.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Zr
_chemical_formula_sum   'K1 Hf2 Zr1'
_cell_volume   101.63
_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  0.02  0.34  0.02  1.0
  Hf  Hf2  1  0.36  0.0  0.36  1.0
  Zr  Zr3  1  0.68  0.0  0.02  1.0

K Hf Hf Zr