data_KHf2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.46
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   91.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Se
_chemical_formula_sum   'K1 Hf2 Se1'
_cell_volume   106.38
_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  0.98  0.0  0.77  1.0
  Hf  Hf0  1  0.27  0.0  0.67  1.0
  Hf  Hf1  1  0.7  0.73  0.6  1.0
  Se  Se3  1  0.55  0.73  0.3  1.0

data_KHf2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.46
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   91.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Se
_chemical_formula_sum   'K1 Hf2 Se1'
_cell_volume   106.38
_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  0.98  0.0  0.77  1.0
  Hf  Hf1  1  0.27  0.0  0.67  1.0
  Hf  Hf2  1  0.7  0.73  0.6  1.0
  Se  Se3  1  0.55  0.73  0.3  1.0

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