data_KHf2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   8.02
_cell_angle_alpha   106.22
_cell_angle_beta   106.22
_cell_angle_gamma   40.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ir
_chemical_formula_sum   'K1 Hf2 Ir1'
_cell_volume   124.86
_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  0.03  0.0  0.1  1.0
  Hf  Hf0  1  0.12  0.0  0.84  1.0
  Hf  Hf1  1  0.38  0.0  0.15  1.0
  Ir  Ir2  1  0.06  0.0  0.07  1.0

data_KHf2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.02
_cell_length_c   8.02
_cell_angle_alpha   106.22
_cell_angle_beta   90.0
_cell_angle_gamma   110.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ir
_chemical_formula_sum   'K1 Hf2 Ir1'
_cell_volume   124.86
_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  0.97  0.9  1.0
  Hf  Hf1  1  0.0  0.62  0.85  1.0
  Hf  Hf2  1  0.0  0.88  0.16  1.0
  Ir  Ir3  1  0.0  0.94  0.93  1.0

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