data_HfP5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfP5
_chemical_formula_sum   'Hf1 P5'
_cell_volume   108.86
_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
  Hf  Hf0  1  0.71  0.71  0.65  1.0
  P  P1  1  0.0  0.0  0.5  1.0
  P  P2  1  0.0  0.0  0.8  1.0
  P  P3  1  0.71  0.71  0.08  1.0
  P  P4  1  0.71  0.71  0.22  1.0
  P  P5  1  0.0  0.0  0.0  1.0

data_HfP5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfP5
_chemical_formula_sum   'Hf2 P10'
_cell_volume   217.72
_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
  Hf  Hf0  2  0.21  0.5  0.65  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  P  P2  2  0.0  0.0  0.5  1.0
  P  P3  2  0.0  0.0  0.8  1.0
  P  P4  2  0.21  0.5  0.08  1.0
  P  P5  2  0.21  0.5  0.22  1.0

Hf P P P P P
Hf P P P P P 0 1 + + o 0 2 + + o 2 5 o o + 3 5 + + o 3 4 o o o 