data_KHf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf3
_chemical_formula_sum   'K2 Hf6'
_cell_volume   225.31
_cell_formula_units_Z   2
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  K6  1  0.55  0.05  0.86  1.0
  K  K7  1  0.0  0.1  0.29  1.0
  Hf  Hf0  1  0.04  0.28  0.86  1.0
  Hf  Hf1  1  0.96  0.28  0.86  1.0
  Hf  Hf2  1  0.0  0.74  0.86  1.0
  Hf  Hf3  1  0.51  0.87  0.29  1.0
  Hf  Hf4  1  0.6  0.87  0.29  1.0
  Hf  Hf5  1  0.55  0.41  0.29  1.0

data_KHf3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.15
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KHf3
_chemical_formula_sum   'K2 Hf6'
_cell_volume   225.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.72  0.03  1.0
  Hf  Hf1  2  0.21  0.23  0.79  1.0
  Hf  Hf2  2  0.21  0.28  0.33  1.0
  Hf  Hf3  2  0.21  0.32  0.79  1.0

K K Hf Hf Hf Hf Hf Hf