data_VFeNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   3.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeNiP
_chemical_formula_sum   'V1 Fe1 Ni1 P1'
_cell_volume   44.19
_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
  V  V0  1  0.81  0.81  0.81  1.0
  Fe  Fe1  1  0.4  0.4  0.4  1.0
  Ni  Ni3  1  0.21  0.21  0.21  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_VFeNiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VFeNiP
_chemical_formula_sum   'V3 Fe3 Ni3 P3'
_cell_volume   132.58
_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
  V  V0  3  0.0  0.0  0.19  1.0
  Fe  Fe1  3  0.0  0.0  0.6  1.0
  Ni  Ni2  3  0.0  0.0  0.79  1.0
  P  P3  3  0.0  0.0  0.0  1.0

V Fe Ni P
V Fe Ni P 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 3 + + + 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o o o 
VFeNiP crystallizes in the trigonal R3m space group. V(1) is bonded in a distorted single-bond geometry to three equivalent Fe(1) and one P(1) atom. All V(1)-Fe(1) bond lengths are 2.39 Å. The V(1)-P(1) bond length is 1.88 Å. Fe(1) is bonded in a 7-coordinate geometry to three equivalent V(1), one Ni(1), and three equivalent P(1) atoms. The Fe(1)-Ni(1) bond length is 1.88 Å. All Fe(1)-P(1) bond lengths are 2.39 Å. Ni(1) is bonded in a 2-coordinate geometry to one Fe(1) and one P(1) atom. The Ni(1)-P(1) bond length is 2.03 Å. P(1) is bonded in a 2-coordinate geometry to one V(1), three equivalent Fe(1), and one Ni(1) atom.