data_KLaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   7.15
_cell_angle_alpha   153.91
_cell_angle_beta   128.36
_cell_angle_gamma   58.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaHf2
_chemical_formula_sum   'K1 La1 Hf2'
_cell_volume   125.25
_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  0.02  1.0
  La  La3  1  0.0  0.11  0.34  1.0
  Hf  Hf0  1  0.0  0.0  0.37  1.0
  Hf  Hf1  1  0.61  0.0  0.73  1.0

data_KLaHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   6.23
_cell_length_c   7.15
_cell_angle_alpha   115.82
_cell_angle_beta   103.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaHf2
_chemical_formula_sum   'K1 La1 Hf2'
_cell_volume   125.25
_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  0.02  0.02  1.0
  La  La1  1  0.89  0.23  0.23  1.0
  Hf  Hf2  1  0.0  0.37  0.37  1.0
  Hf  Hf3  1  0.0  0.73  0.11  1.0

K La Hf Hf
K La Hf Hf 0 1 o o o 0 3 - o - 1 2 o o o 