data_Co2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   3.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiP
_chemical_formula_sum   'Co2 Ni1 P1'
_cell_volume   41.55
_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
  Co  Co0  1  0.12  0.12  0.12  1.0
  Co  Co1  1  0.37  0.37  0.37  1.0
  Ni  Ni2  1  0.75  0.75  0.75  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Co2NiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co2NiP
_chemical_formula_sum   'Co6 Ni3 P3'
_cell_volume   124.64
_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
  Co  Co0  3  0.0  0.0  0.63  1.0
  Co  Co1  3  0.0  0.0  0.88  1.0
  Ni  Ni2  3  0.0  0.0  0.25  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Co Co Ni P
Co Co Ni P 0 3 o o o 0 1 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
Co2NiP crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to four equivalent Co(2), three equivalent Ni(1), and one P(1) atom. There are three shorter (2.38 Å) and one longer (2.39 Å) Co(1)-Co(2) bond length. All Co(1)-Ni(1) bond lengths are 2.28 Å. The Co(1)-P(1) bond length is 1.18 Å. In the second Co site, Co(2) is bonded in a 10-coordinate geometry to four equivalent Co(1), three equivalent Ni(1), and three equivalent P(1) atoms. All Co(2)-Ni(1) bond lengths are 2.28 Å. All Co(2)-P(1) bond lengths are 2.28 Å. Ni(1) is bonded in a 10-coordinate geometry to three equivalent Co(1), three equivalent Co(2), and four equivalent P(1) atoms. There are three shorter (2.38 Å) and one longer (2.39 Å) Ni(1)-P(1) bond length. P(1) is bonded in a single-bond geometry to one Co(1), three equivalent Co(2), and four equivalent Ni(1) atoms.