data_CrNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   3.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiP
_chemical_formula_sum   'Cr1 Ni1 P1'
_cell_volume   40.23
_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
  Cr  Cr0  1  0.72  0.72  0.72  1.0
  Ni  Ni1  1  0.36  0.36  0.36  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_CrNiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   9.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrNiP
_chemical_formula_sum   'Cr3 Ni3 P3'
_cell_volume   120.7
_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
  Cr  Cr0  3  0.0  0.0  0.28  1.0
  Ni  Ni1  3  0.0  0.0  0.64  1.0
  P  P2  3  0.0  0.0  -0.0  1.0

Cr Ni P
Cr Ni P 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 2 + + + 1 2 o o + 1 2 o + o 1 2 + o o 
NiCrP crystallizes in the trigonal R3m space group. Cr(1) is bonded to three equivalent Ni(1) and four equivalent P(1) atoms to form CrNi3P4 hexagonal pyramids that share corners with three equivalent P(1)Cr4Ni3 hexagonal pyramids, corners with six equivalent Cr(1)Ni3P4 hexagonal pyramids, edges with three equivalent P(1)Cr4Ni3 hexagonal pyramids, and edges with six equivalent Cr(1)Ni3P4 hexagonal pyramids. All Cr(1)-Ni(1) bond lengths are 2.23 Å. There are three shorter (2.28 Å) and one longer (2.64 Å) Cr(1)-P(1) bond length. Ni(1) is bonded in a hexagonal planar geometry to three equivalent Cr(1) and three equivalent P(1) atoms. All Ni(1)-P(1) bond lengths are 2.23 Å. P(1) is bonded to four equivalent Cr(1) and three equivalent Ni(1) atoms to form PCr4Ni3 hexagonal pyramids that share corners with three equivalent Cr(1)Ni3P4 hexagonal pyramids, corners with six equivalent P(1)Cr4Ni3 hexagonal pyramids, edges with three equivalent Cr(1)Ni3P4 hexagonal pyramids, and edges with six equivalent P(1)Cr4Ni3 hexagonal pyramids.