data_Nb2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiMo
_chemical_formula_sum   'Nb2 Ni1 Mo1'
_cell_volume   63.39
_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
  Nb  Nb1  1  0.58  0.58  0.58  1.0
  Nb  Nb2  1  0.75  0.75  0.75  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.16  0.16  0.16  1.0

data_Nb2NiMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb2NiMo
_chemical_formula_sum   'Nb6 Ni3 Mo3'
_cell_volume   190.17
_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
  Nb  Nb0  3  0.0  0.0  0.25  1.0
  Nb  Nb1  3  0.0  0.0  0.42  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.84  1.0

Nb Nb Ni Mo
Nb Nb Ni Mo 0 1 o o o 2 3 o o o 
Nb2MoNi crystallizes in the trigonal R3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one Nb(2), three equivalent Mo(1), and three equivalent Ni(1) atoms. The Nb(1)-Nb(2) bond length is 1.81 Å. All Nb(1)-Mo(1) bond lengths are 2.74 Å. All Nb(1)-Ni(1) bond lengths are 2.74 Å. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Nb(1), three equivalent Mo(1), and four equivalent Ni(1) atoms. All Nb(2)-Mo(1) bond lengths are 2.74 Å. There are three shorter (2.73 Å) and one longer (2.77 Å) Nb(2)-Ni(1) bond length. Mo(1) is bonded in a distorted single-bond geometry to three equivalent Nb(1), three equivalent Nb(2), and one Ni(1) atom. The Mo(1)-Ni(1) bond length is 1.81 Å. Ni(1) is bonded in a distorted single-bond geometry to three equivalent Nb(1), four equivalent Nb(2), and one Mo(1) atom.