data_KPCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   3.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPCl
_chemical_formula_sum   'K1 P1 Cl1'
_cell_volume   86.25
_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  0.66  0.53  0.17  1.0
  P  P2  1  0.0  0.0  0.37  1.0
  Cl  Cl0  1  1.0  0.07  0.53  1.0

data_KPCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPCl
_chemical_formula_sum   'K1 P1 Cl1'
_cell_volume   86.25
_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  0.17  0.66  0.53  1.0
  P  P1  1  0.37  0.0  0.0  1.0
  Cl  Cl2  1  0.53  1.0  0.07  1.0

K P Cl
K P Cl 0 1 + + o 0 2 o + o 1 2 - o o 