data_KSrHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrHf2
_chemical_formula_sum   'K1 Sr1 Hf2'
_cell_volume   124.31
_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
  Sr  Sr3  1  0.2  0.0  0.0  1.0
  Hf  Hf0  1  0.6  0.99  0.61  1.0
  Hf  Hf1  1  0.6  0.01  0.61  1.0

data_KSrHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   6.39
_cell_length_c   6.82
_cell_angle_alpha   117.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrHf2
_chemical_formula_sum   'K1 Sr1 Hf2'
_cell_volume   124.31
_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
  Sr  Sr1  1  -0.0  0.0  0.2  1.0
  Hf  Hf2  1  0.61  0.01  0.61  1.0
  Hf  Hf3  1  0.61  0.99  0.59  1.0

K Sr Hf Hf
K Sr Hf Hf 0 1 o o o 2 3 o + o 