data_KHfIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   5.74
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfIn2
_chemical_formula_sum   'K1 Hf1 In2'
_cell_volume   103.57
_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  0.5  1.0
  Hf  Hf0  1  0.0  0.87  0.78  1.0
  In  In1  1  0.56  0.0  0.65  1.0
  In  In2  1  0.56  0.87  0.73  1.0

data_KHfIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.74
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfIn2
_chemical_formula_sum   'K1 Hf1 In2'
_cell_volume   103.57
_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  0.5  1.0
  Hf  Hf1  1  0.0  0.87  0.78  1.0
  In  In2  1  0.56  0.0  0.65  1.0
  In  In3  1  0.56  0.87  0.73  1.0

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