data_KHf2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Sc
_chemical_formula_sum   'K1 Hf2 Sc1'
_cell_volume   106.97
_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  0.68  0.0  0.58  1.0
  Hf  Hf1  1  0.68  0.0  0.46  1.0
  Sc  Sc3  1  0.0  0.0  0.02  1.0

data_KHf2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Sc
_chemical_formula_sum   'K1 Hf2 Sc1'
_cell_volume   106.97
_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  0.68  0.0  0.46  1.0
  Hf  Hf2  1  0.68  0.0  0.58  1.0
  Sc  Sc3  1  0.0  0.0  0.02  1.0

K Hf Hf Sc
K Hf Hf Sc 0 3 o o o 1 2 o o o 