data_KHf2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.19
_cell_length_b   12.19
_cell_length_c   12.19
_cell_angle_alpha   15.05
_cell_angle_beta   15.05
_cell_angle_gamma   15.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2In
_chemical_formula_sum   'K1 Hf2 In1'
_cell_volume   106.36
_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  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.59  1.0
  Hf  Hf1  1  0.0  0.0  0.56  1.0
  In  In2  1  0.0  0.0  0.07  1.0

data_KHf2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   3.19
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   98.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHf2In
_chemical_formula_sum   'K2 Hf4 In2'
_cell_volume   212.73
_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  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.41  1.0
  Hf  Hf2  2  0.0  0.0  0.44  1.0
  In  In3  2  0.0  0.0  0.93  1.0

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