data_MnNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   3.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiP
_chemical_formula_sum   'Mn3 Ni3 P3'
_cell_volume   102.53
_cell_formula_units_Z   3
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  0.52  0.0  0.0  1.0
  Mn  Mn1  1  0.24  0.05  0.0  1.0
  Mn  Mn2  1  0.17  0.02  0.0  1.0
  Ni  Ni3  1  0.51  0.0  0.73  1.0
  Ni  Ni4  1  0.25  0.31  0.73  1.0
  Ni  Ni5  1  0.17  0.76  0.73  1.0
  P  P6  1  0.0  0.38  0.73  1.0
  P  P7  1  0.93  0.69  0.73  1.0
  P  P8  1  0.0  0.0  0.0  1.0

data_MnNiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiP
_chemical_formula_sum   'Mn3 Ni3 P3'
_cell_volume   102.53
_cell_formula_units_Z   3
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  -0.0  0.24  0.05  1.0
  Mn  Mn1  1  -0.0  0.17  0.02  1.0
  Mn  Mn2  1  -0.0  0.52  0.0  1.0
  Ni  Ni3  1  0.73  0.17  0.76  1.0
  Ni  Ni4  1  0.73  0.25  0.31  1.0
  Ni  Ni5  1  0.73  0.51  0.0  1.0
  P  P6  1  0.0  0.0  0.0  1.0
  P  P7  1  0.73  -0.0  0.38  1.0
  P  P8  1  0.73  0.93  0.69  1.0

Mn Mn Mn Ni Ni Ni P P P
Mn Mn Mn Ni Ni Ni P P P 0 3 o o - 1 2 o o o 1 4 o o - 2 4 o o - 2 8 o o o 4 8 o o + 4 6 o o o 5 7 - o o 5 6 o o o 6 7 - o o 
MnNiP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mn2Ni2P3 cluster and one NiMn cluster. In the Mn2Ni2P3 cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(2) is bonded in a single-bond geometry to one Mn(3) and one Ni(2) atom. The Mn(2)-Mn(3) bond length is 0.38 Å. The Mn(2)-Ni(2) bond length is 1.78 Å. In the second Mn site, Mn(3) is bonded in a distorted linear geometry to one Mn(2), one Ni(2), and one P(3) atom. The Mn(3)-Ni(2) bond length is 1.76 Å. The Mn(3)-P(3) bond length is 0.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Mn(2), one Mn(3), one P(1), and one P(3) atom. The Ni(2)-P(1) bond length is 1.69 Å. The Ni(2)-P(3) bond length is 1.89 Å. In the second Ni site, Ni(3) is bonded in a distorted single-bond geometry to one P(1) and one P(2) atom. The Ni(3)-P(1) bond length is 1.94 Å. The Ni(3)-P(2) bond length is 1.28 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one Ni(2) and one Ni(3) atom. In the second P site, P(2) is bonded in a single-bond geometry to one Ni(3) atom. In the third P site, P(3) is bonded in a single-bond geometry to one Mn(3) and one Ni(2) atom. In the NiMn cluster, Mn(1) is bonded in a single-bond geometry to one Ni(1) atom. The Mn(1)-Ni(1) bond length is 0.94 Å. Ni(1) is bonded in a single-bond geometry to one Mn(1) atom.