data_Ni4P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4P
_chemical_formula_sum   'Ni16 P4'
_cell_volume   239.47
_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
  Ni  Ni0  1  0.37  0.37  0.37  1.0
  Ni  Ni1  1  0.46  0.54  0.54  1.0
  Ni  Ni2  1  0.54  0.46  0.54  1.0
  Ni  Ni3  1  0.54  0.54  0.46  1.0
  Ni  Ni4  1  0.0  0.0  0.3  1.0
  Ni  Ni5  1  0.0  0.0  0.52  1.0
  Ni  Ni6  1  0.0  0.3  0.0  1.0
  Ni  Ni7  1  0.0  0.52  0.0  1.0
  Ni  Ni8  1  0.3  0.0  0.0  1.0
  Ni  Ni9  1  0.52  0.0  0.0  1.0
  Ni  Ni10  1  0.91  0.0  0.96  1.0
  Ni  Ni11  1  0.0  0.91  0.96  1.0
  Ni  Ni12  1  0.0  0.96  0.91  1.0
  Ni  Ni13  1  0.91  0.96  0.0  1.0
  Ni  Ni14  1  0.96  0.91  0.0  1.0
  Ni  Ni15  1  0.96  0.0  0.91  1.0
  P  P16  1  0.17  0.17  0.17  1.0
  P  P17  1  0.26  0.74  0.74  1.0
  P  P18  1  0.74  0.26  0.74  1.0
  P  P19  1  0.74  0.74  0.26  1.0

data_Ni4P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.06
_cell_length_b   11.06
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni4P
_chemical_formula_sum   'Ni48 P12'
_cell_volume   718.42
_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
  Ni  Ni0  18  0.04  0.0  0.96  1.0
  Ni  Ni1  9  0.02  0.51  0.51  1.0
  Ni  Ni2  9  0.03  0.05  0.51  1.0
  Ni  Ni3  9  0.2  0.1  0.1  1.0
  Ni  Ni4  3  0.0  0.0  0.37  1.0
  P  P5  9  0.01  0.51  0.25  1.0
  P  P6  3  0.0  0.0  0.17  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni P P P P
Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni P P P P 0 3 o o o 0 2 o o o 0 1 o o o 0 16 o o o 1 2 o o o 1 3 o o o 2 3 o o o 4 13 - - o 4 19 - - o 4 14 - - o 4 16 o o o 4 5 o o o 5 19 - - o 6 18 - o - 6 7 o o o 6 16 o o o 6 15 - o - 6 10 - o - 7 18 - o - 8 12 o - - 8 11 o - - 8 16 o o o 8 17 o - - 8 9 o o o 9 17 o - - 10 13 o - + 10 15 o o o 10 16 + o + 11 12 o o o 11 14 - o + 11 16 o + + 12 15 - + o 12 16 o + + 13 14 o o o 13 16 + + o 14 16 + + o 15 16 + o + 
Ni4P crystallizes in the trigonal R3m space group. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to three equivalent Ni(2) and one P(1) atom. All Ni(1)-Ni(2) bond lengths are 1.07 Å. The Ni(1)-P(1) bond length is 1.36 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Ni(2), and one P(2) atom. Both Ni(2)-Ni(2) bond lengths are 0.85 Å. The Ni(2)-P(2) bond length is 2.60 Å. In the third Ni site, Ni(3) is bonded in a 5-coordinate geometry to one Ni(4), two equivalent Ni(5), one P(1), and one P(2) atom. The Ni(3)-Ni(4) bond length is 1.53 Å. Both Ni(3)-Ni(5) bond lengths are 1.80 Å. The Ni(3)-P(1) bond length is 1.98 Å. The Ni(3)-P(2) bond length is 1.90 Å. In the fourth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Ni(3) and one P(2) atom. The Ni(4)-P(2) bond length is 1.77 Å. In the fifth Ni site, Ni(5) is bonded in a bent 120 degrees geometry to one Ni(3) and two equivalent Ni(5) atoms. Both Ni(5)-Ni(5) bond lengths are 0.49 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Ni(1) and three equivalent Ni(3) atoms. In the second P site, P(2) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one Ni(4) atom.