data_NiMo2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2P
_chemical_formula_sum   'Ni1 Mo2 P1'
_cell_volume   53.89
_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
  Ni  Ni2  1  0.0  0.0  0.19  1.0
  Mo  Mo0  1  0.45  0.45  0.48  1.0
  Mo  Mo1  1  0.45  0.45  0.89  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_NiMo2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiMo2P
_chemical_formula_sum   'Ni2 Mo4 P2'
_cell_volume   107.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ni  Ni0  2  0.0  0.0  0.19  1.0
  Mo  Mo1  2  0.45  0.0  0.48  1.0
  Mo  Mo2  2  0.45  0.0  0.89  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Ni Mo Mo P
Ni Mo Mo P 0 3 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o o + 2 3 o + + 2 3 + o + 2 3 + + + 
Mo2NiP crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one Mo(2), four equivalent Mo(1), and four equivalent Ni(1) atoms. The Mo(1)-Mo(2) bond length is 2.65 Å. All Mo(1)-Mo(1) bond lengths are 2.91 Å. There are a spread of Mo(1)-Ni(1) bond distances ranging from 2.64-2.92 Å. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one Mo(1) and four equivalent P(1) atoms. There are a spread of Mo(2)-P(1) bond distances ranging from 1.98-2.34 Å. Ni(1) is bonded in a single-bond geometry to four equivalent Mo(1) and one P(1) atom. The Ni(1)-P(1) bond length is 1.19 Å. P(1) is bonded in a single-bond geometry to four equivalent Mo(2) and one Ni(1) atom.