data_Mn2PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2PCl
_chemical_formula_sum   'Mn2 P1 Cl1'
_cell_volume   69.34
_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
  Mn  Mn1  1  0.82  0.82  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.6  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.82  0.82  0.6  1.0

data_Mn2PCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2PCl
_chemical_formula_sum   'Mn4 P2 Cl2'
_cell_volume   138.69
_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
  Mn  Mn0  2  0.0  0.0  0.6  1.0
  Mn  Mn1  2  0.32  0.5  -0.0  1.0
  P  P2  2  0.0  0.0  0.0  1.0
  Cl  Cl3  2  0.32  0.5  0.6  1.0

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