data_KLaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.01
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaHf2
_chemical_formula_sum   'K1 La1 Hf2'
_cell_volume   138.97
_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  0.7  1.0
  La  La3  1  0.73  0.01  0.3  1.0
  Hf  Hf0  1  0.0  0.0  0.33  1.0
  Hf  Hf1  1  0.73  0.01  0.71  1.0

data_KLaHf2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.45
_cell_length_b   4.01
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KLaHf2
_chemical_formula_sum   'K1 La1 Hf2'
_cell_volume   138.97
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.7  1.0
  La  La1  1  0.73  0.0  0.3  1.0
  Hf  Hf2  1  0.0  0.0  0.33  1.0
  Hf  Hf3  1  0.73  0.0  0.71  1.0

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