data_KFeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   151.39
_cell_angle_beta   124.42
_cell_angle_gamma   63.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeW2
_chemical_formula_sum   'K1 Fe1 W2'
_cell_volume   74.55
_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  0.18  1.0
  Fe  Fe0  1  0.42  0.0  0.49  1.0
  W  W2  1  0.42  0.0  0.36  1.0
  W  W3  1  0.0  0.0  0.63  1.0

data_KFeW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.37
_cell_length_c   5.75
_cell_angle_alpha   117.79
_cell_angle_beta   104.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeW2
_chemical_formula_sum   'K1 Fe1 W2'
_cell_volume   74.55
_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  0.82  0.82  0.82  1.0
  Fe  Fe1  1  0.93  0.51  0.93  1.0
  W  W2  1  0.06  0.64  0.06  1.0
  W  W3  1  0.37  0.37  0.37  1.0

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