data_MgPCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPCl2
_chemical_formula_sum   'Mg1 P1 Cl2'
_cell_volume   106.22
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.51  1.0
  Cl  Cl0  1  0.82  0.0  0.44  1.0
  Cl  Cl1  1  0.82  0.0  0.59  1.0

data_MgPCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPCl2
_chemical_formula_sum   'Mg1 P1 Cl2'
_cell_volume   106.22
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.51  1.0
  Cl  Cl2  1  0.82  0.0  0.44  1.0
  Cl  Cl3  1  0.82  0.0  0.59  1.0

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