data_NiP5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiP5
_chemical_formula_sum   'Ni1 P5'
_cell_volume   86.12
_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
  Ni  Ni0  1  0.75  0.75  0.75  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.63  0.63  0.38  1.0
  P  P3  1  0.38  0.63  0.63  1.0
  P  P4  1  0.63  0.38  0.63  1.0
  P  P5  1  0.38  0.38  0.38  1.0

data_NiP5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiP5
_chemical_formula_sum   'Ni3 P15'
_cell_volume   258.35
_cell_formula_units_Z   3
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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ni  Ni0  3  0.0  0.0  0.25  1.0
  P  P1  9  0.16  0.08  0.45  1.0
  P  P2  3  0.0  0.0  0.0  1.0
  P  P3  3  0.0  0.0  0.62  1.0

Ni P P P P P
NiP5 crystallizes in the trigonal R3m space group. Ni(1) is bonded in a 13-coordinate geometry to three equivalent P(3), four equivalent P(1), and six equivalent P(2) atoms. All Ni(1)-P(3) bond lengths are 2.90 Å. There is one shorter (3.01 Å) and three longer (3.05 Å) Ni(1)-P(1) bond lengths. There are three shorter (2.60 Å) and three longer (2.65 Å) Ni(1)-P(2) bond lengths. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to four equivalent Ni(1) and three equivalent P(2) atoms. All P(1)-P(2) bond lengths are 2.60 Å. In the second P site, P(2) is bonded in a 6-coordinate geometry to two equivalent Ni(1), one P(1), one P(3), and two equivalent P(2) atoms. The P(2)-P(3) bond length is 2.12 Å. Both P(2)-P(2) bond lengths are 1.23 Å. In the third P site, P(3) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent P(2) atoms.