data_KHf2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   138.73
_cell_angle_beta   138.73
_cell_angle_gamma   59.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Rh
_chemical_formula_sum   'K1 Hf2 Rh1'
_cell_volume   85.24
_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  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.05  1.0
  Hf  Hf1  1  0.0  0.05  0.53  1.0
  Rh  Rh3  1  0.05  0.0  0.53  1.0

data_KHf2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.83
_cell_angle_alpha   110.63
_cell_angle_beta   110.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Rh
_chemical_formula_sum   'K1 Hf2 Rh1'
_cell_volume   85.24
_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  0.05  0.05  0.05  1.0
  Hf  Hf2  1  0.47  0.53  0.47  1.0
  Rh  Rh3  1  0.53  0.47  0.47  1.0

K Hf Hf Rh
K Hf Hf Rh 0 1 o o o 2 3 o o o 