data_HfP5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   7.6
_cell_length_c   7.6
_cell_angle_alpha   30.68
_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   111.93
_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  0.9  0.0  0.53  1.0
  P  P1  1  0.9  0.0  0.14  1.0
  P  P2  1  0.9  0.0  0.39  1.0
  P  P3  1  0.0  0.0  0.93  1.0
  P  P4  1  0.0  0.0  0.11  1.0
  P  P5  1  0.0  0.0  0.64  1.0

data_HfP5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   4.02
_cell_length_c   7.6
_cell_angle_alpha   105.34
_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   111.93
_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  0.1  0.53  0.53  1.0
  P  P1  1  0.0  0.11  0.11  1.0
  P  P2  1  0.0  0.64  0.64  1.0
  P  P3  1  0.0  0.93  0.93  1.0
  P  P4  1  0.1  0.14  0.14  1.0
  P  P5  1  0.1  0.39  0.39  1.0

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