data_FePCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   4.06
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   93.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePCl2
_chemical_formula_sum   'Fe1 P1 Cl2'
_cell_volume   70.99
_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
  Fe  Fe2  1  0.72  0.0  0.36  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.62  0.03  0.22  1.0
  Cl  Cl1  1  0.82  0.03  0.49  1.0

data_FePCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.06
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   93.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePCl2
_chemical_formula_sum   'Fe1 P1 Cl2'
_cell_volume   70.99
_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
  Fe  Fe0  1  0.72  0.0  0.36  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.62  0.03  0.22  1.0
  Cl  Cl3  1  0.82  0.03  0.49  1.0

Fe P Cl Cl
Fe P Cl Cl 0 2 o o o 0 3 o o o 0 1 + o o 1 2 - o o 