data_KHf2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   134.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Cl
_chemical_formula_sum   'K1 Hf2 Cl1'
_cell_volume   116.11
_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  0.81  0.0  0.0  1.0
  Hf  Hf1  1  0.4  0.35  0.54  1.0
  Hf  Hf2  1  0.4  0.65  0.54  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_KHf2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.61
_cell_length_c   7.27
_cell_angle_alpha   112.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Cl
_chemical_formula_sum   'K1 Hf2 Cl1'
_cell_volume   116.11
_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  0.81  1.0
  Hf  Hf1  1  0.54  0.35  0.76  1.0
  Hf  Hf2  1  0.54  0.65  0.05  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

K Hf Hf Cl
K Hf Hf Cl 0 3 + o o 0 2 o - - 1 3 o o + 1 2 o o o 