The crystal structure described by Mo2NiP crystallizes in the monoclinic C2/m space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Mo(4), two equivalent Ni(1), two equivalent P(1), and two equivalent P(2) atoms. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to one Mo(2), two equivalent Mo(4), six equivalent Ni(1), one P(1), and two equivalent P(2) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to two equivalent Mo(4), two equivalent Ni(1), two equivalent P(1), and two equivalent P(2) atoms. In the fourth Mo site, Mo(4) is bonded in a 14-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), four equivalent Ni(1), two equivalent P(1), and two equivalent P(2) atoms. Ni(1) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(4), three equivalent Mo(2), one P(1), and one P(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mo(4), and two equivalent Ni(1) atoms. In the second P site, P(2) is bonded in a 2-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(4), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_NiMo2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.086
_cell_length_b   7.086
_cell_length_c   4.789
_cell_angle_alpha   71.451
_cell_angle_beta   71.451
_cell_angle_gamma   73.669
_symmetry_Int_Tables_number   1
_cell_volume   211.766
_cell_formula_units_Z   4
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  Ni0  1  0.988  0.687  0.910  1.0
  Ni  Ni1  1  0.687  0.988  0.910  1.0
  Ni  Ni2  1  0.313  0.012  0.090  1.0
  Ni  Ni3  1  0.012  0.313  0.090  1.0
  Mo  Mo4  1  0.364  0.364  0.128  1.0
  Mo  Mo5  1  0.077  0.077  0.645  1.0
  Mo  Mo6  1  0.341  0.659  0.500  1.0
  Mo  Mo7  1  0.659  0.341  0.500  1.0
  Mo  Mo8  1  0.636  0.636  0.872  1.0
  Mo  Mo9  1  0.000  0.500  0.500  1.0
  Mo  Mo10  1  0.500  0.000  0.500  1.0
  Mo  Mo11  1  0.923  0.923  0.355  1.0
  P  P12  1  0.699  0.699  0.301  1.0
  P  P13  1  0.301  0.301  0.699  1.0
  P  P14  1  0.247  0.753  0.000  1.0
  P  P15  1  0.753  0.247  0.000  1.0
[/CIF]
.
The crystal structure described by Mo2NiP crystallizes in the monoclinic C2/m space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Mo(4), two equivalent Ni(1), two equivalent P(1), and two equivalent P(2) atoms. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to one Mo(2), two equivalent Mo(4), six equivalent Ni(1), one P(1), and two equivalent P(2) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to two equivalent Mo(4), two equivalent Ni(1), two equivalent P(1), and two equivalent P(2) atoms. In the fourth Mo site, Mo(4) is bonded in a 14-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), four equivalent Ni(1), two equivalent P(1), and two equivalent P(2) atoms. Ni(1) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(4), three equivalent Mo(2), one P(1), and one P(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mo(4), and two equivalent Ni(1) atoms. In the second P site, P(2) is bonded in a 2-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(4), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_NiMo2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.086
_cell_length_b   7.086
_cell_length_c   4.789
_cell_angle_alpha   71.451
_cell_angle_beta   71.451
_cell_angle_gamma   73.669
_symmetry_Int_Tables_number   1
_cell_volume   211.766
_cell_formula_units_Z   4
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  Ni0  1  0.988  0.687  0.910  1.0
  Ni  Ni1  1  0.687  0.988  0.910  1.0
  Ni  Ni2  1  0.313  0.012  0.090  1.0
  Ni  Ni3  1  0.012  0.313  0.090  1.0
  Mo  Mo4  1  0.364  0.364  0.128  1.0
  Mo  Mo5  1  0.077  0.077  0.645  1.0
  Mo  Mo6  1  0.341  0.659  0.500  1.0
  Mo  Mo7  1  0.659  0.341  0.500  1.0
  Mo  Mo8  1  0.636  0.636  0.872  1.0
  Mo  Mo9  1  0.000  0.500  0.500  1.0
  Mo  Mo10  1  0.500  0.000  0.500  1.0
  Mo  Mo11  1  0.923  0.923  0.355  1.0
  P  P12  1  0.699  0.699  0.301  1.0
  P  P13  1  0.301  0.301  0.699  1.0
  P  P14  1  0.247  0.753  0.000  1.0
  P  P15  1  0.753  0.247  0.000  1.0
[/CIF]
.