data_KBa2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   6.6
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Hf
_chemical_formula_sum   'K1 Ba2 Hf1'
_cell_volume   174.99
_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  0.34  0.0  0.46  1.0
  Ba  Ba0  1  0.35  0.3  0.64  1.0
  Ba  Ba1  1  0.31  0.0  0.22  1.0
  Hf  Hf2  1  0.44  0.3  0.01  1.0

data_KBa2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   6.6
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Hf
_chemical_formula_sum   'K1 Ba2 Hf1'
_cell_volume   174.99
_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  0.34  0.0  0.46  1.0
  Ba  Ba1  1  0.31  0.0  0.22  1.0
  Ba  Ba2  1  0.35  0.3  0.64  1.0
  Hf  Hf3  1  0.44  0.3  0.01  1.0

K Ba Ba Hf