data_KHfIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   133.02
_cell_angle_beta   133.02
_cell_angle_gamma   68.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfIr2
_chemical_formula_sum   'K1 Hf1 Ir2'
_cell_volume   74.95
_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  0.08  0.0  0.16  1.0
  Ir  Ir1  1  0.0  0.0  0.32  1.0
  Ir  Ir2  1  0.0  0.08  0.16  1.0

data_KHfIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.23
_cell_angle_alpha   113.49
_cell_angle_beta   113.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfIr2
_chemical_formula_sum   'K1 Hf1 Ir2'
_cell_volume   74.95
_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  0.0  1.0
  Hf  Hf1  1  0.84  0.0  0.92  1.0
  Ir  Ir2  1  0.68  0.0  0.68  1.0
  Ir  Ir3  1  0.92  0.08  0.92  1.0

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