data_MnNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   3.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiP
_chemical_formula_sum   'Mn1 Ni1 P1'
_cell_volume   36.38
_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
  Mn  Mn0  1  0.31  0.31  0.31  1.0
  Ni  Ni1  1  0.94  0.94  0.94  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_MnNiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnNiP
_chemical_formula_sum   'Mn3 Ni3 P3'
_cell_volume   109.13
_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
  Mn  Mn0  3  0.0  0.0  0.69  1.0
  Ni  Ni1  3  0.0  0.0  0.06  1.0
  P  P2  3  0.0  0.0  0.0  1.0

Mn Ni P
Mn Ni P 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - - o 0 1 - o - 0 1 o - - 1 2 + + + 
MnNiP crystallizes in the trigonal R3m space group. Mn(1) is bonded to three equivalent Ni(1) and four equivalent P(1) atoms to form a mixture of distorted edge and corner-sharing MnNi3P4 hexagonal pyramids. All Mn(1)-Ni(1) bond lengths are 2.17 Å. There are three shorter (2.15 Å) and one longer (2.87 Å) Mn(1)-P(1) bond length. Ni(1) is bonded in a single-bond geometry to three equivalent Mn(1) and one P(1) atom. The Ni(1)-P(1) bond length is 0.50 Å. P(1) is bonded in a single-bond geometry to four equivalent Mn(1) and one Ni(1) atom.