data_KPW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   10.08
_cell_angle_alpha   16.78
_cell_angle_beta   16.78
_cell_angle_gamma   16.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPW2
_chemical_formula_sum   'K1 P1 W2'
_cell_volume   74.48
_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  0.91  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.0  0.72  1.0
  W  W3  1  0.0  0.0  0.09  1.0

data_KPW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.94
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   99.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KPW2
_chemical_formula_sum   'K2 P2 W4'
_cell_volume   148.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.09  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  W  W2  2  0.0  0.0  0.28  1.0
  W  W3  2  0.0  0.0  0.91  1.0

K P W W
K P W W 0 1 o o + 0 2 o o o 1 3 o o o 