data_PCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12
_cell_length_b   9.12
_cell_length_c   9.12
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PCl4
_chemical_formula_sum   'P4 Cl16'
_cell_volume   584.53
_cell_formula_units_Z   4
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  P16  1  0.54  0.54  0.54  1.0
  P  P17  1  0.27  0.73  0.73  1.0
  P  P18  1  0.73  0.27  0.73  1.0
  P  P19  1  0.73  0.73  0.27  1.0
  Cl  Cl0  1  0.69  0.69  0.69  1.0
  Cl  Cl1  1  0.42  0.58  0.58  1.0
  Cl  Cl2  1  0.58  0.42  0.58  1.0
  Cl  Cl3  1  0.58  0.58  0.42  1.0
  Cl  Cl4  1  0.0  0.0  0.94  1.0
  Cl  Cl5  1  0.0  0.0  0.6  1.0
  Cl  Cl6  1  0.0  0.94  0.0  1.0
  Cl  Cl7  1  0.0  0.6  0.0  1.0
  Cl  Cl8  1  0.94  0.0  0.0  1.0
  Cl  Cl9  1  0.6  0.0  0.0  1.0
  Cl  Cl10  1  0.27  0.0  0.63  1.0
  Cl  Cl11  1  0.0  0.27  0.63  1.0
  Cl  Cl12  1  0.0  0.63  0.27  1.0
  Cl  Cl13  1  0.27  0.63  0.0  1.0
  Cl  Cl14  1  0.63  0.27  0.0  1.0
  Cl  Cl15  1  0.63  0.0  0.27  1.0

data_PCl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.9
_cell_length_b   14.9
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PCl4
_chemical_formula_sum   'P12 Cl48'
_cell_volume   1753.59
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.03  0.52  0.24  1.0
  P  P1  3  0.0  0.0  0.54  1.0
  Cl  Cl2  18  0.0  0.37  0.63  1.0
  Cl  Cl3  9  0.02  0.04  0.98  1.0
  Cl  Cl4  9  0.05  0.95  0.53  1.0
  Cl  Cl5  9  0.07  0.53  0.53  1.0
  Cl  Cl6  3  0.0  0.0  0.69  1.0

P P P P Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl