data_KHfW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfW2
_chemical_formula_sum   'K1 Hf1 W2'
_cell_volume   82.65
_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  K1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.48  1.0
  W  W2  1  0.59  0.0  0.11  1.0
  W  W3  1  0.59  0.0  0.85  1.0

data_KHfW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfW2
_chemical_formula_sum   'K1 Hf1 W2'
_cell_volume   82.65
_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
  Hf  Hf1  1  0.0  0.0  0.48  1.0
  W  W2  1  0.59  0.0  0.11  1.0
  W  W3  1  0.59  0.0  0.85  1.0

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