data_PH6C2Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.32
_cell_length_c   6.51
_cell_angle_alpha   84.22
_cell_angle_beta   84.71
_cell_angle_gamma   85.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PH6C2Cl3
_chemical_formula_sum   'P1 H6 C2 Cl3'
_cell_volume   254.21
_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
  P  P5  1  0.32  0.95  0.82  1.0
  H  H6  1  0.95  0.19  0.56  1.0
  H  H7  1  0.48  0.63  0.41  1.0
  H  H8  1  0.39  0.93  0.24  1.0
  H  H9  1  0.25  0.52  0.5  1.0
  H  H10  1  0.74  0.55  0.39  1.0
  H  H11  1  0.39  0.43  0.41  1.0
  C  C0  1  0.74  0.35  0.15  1.0
  C  C1  1  0.29  0.41  0.12  1.0
  Cl  Cl2  1  0.95  0.73  0.61  1.0
  Cl  Cl3  1  0.43  0.76  0.46  1.0
  Cl  Cl4  1  0.86  0.75  0.49  1.0

data_PH6C2Cl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.25
_cell_length_b   6.32
_cell_length_c   6.51
_cell_angle_alpha   84.22
_cell_angle_beta   84.71
_cell_angle_gamma   85.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PH6C2Cl3
_chemical_formula_sum   'P1 H6 C2 Cl3'
_cell_volume   254.21
_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
  P  P0  1  0.32  0.95  0.82  1.0
  H  H1  1  0.25  0.52  0.5  1.0
  H  H2  1  0.39  0.43  0.41  1.0
  H  H3  1  0.39  0.93  0.24  1.0
  H  H4  1  0.48  0.63  0.41  1.0
  H  H5  1  0.74  0.55  0.39  1.0
  H  H6  1  0.95  0.19  0.56  1.0
  C  C7  1  0.29  0.41  0.12  1.0
  C  C8  1  0.74  0.35  0.15  1.0
  Cl  Cl9  1  0.43  0.76  0.46  1.0
  Cl  Cl10  1  0.86  0.75  0.49  1.0
  Cl  Cl11  1  0.95  0.73  0.61  1.0

P H H H H H H C C Cl Cl Cl