data_YNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNiMo2
_chemical_formula_sum   'Y1 Ni1 Mo2'
_cell_volume   68.5
_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
  Y  Y3  1  0.62  0.62  0.62  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.25  0.25  0.25  1.0
  Mo  Mo1  1  0.87  0.87  0.87  1.0

data_YNiMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YNiMo2
_chemical_formula_sum   'Y3 Ni3 Mo6'
_cell_volume   205.51
_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
  Y  Y0  3  0.0  0.0  0.38  1.0
  Ni  Ni1  3  0.0  0.0  -0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.13  1.0
  Mo  Mo3  3  0.0  0.0  0.75  1.0

Y Ni Mo Mo
YMo2Ni is Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded in a 10-coordinate geometry to three equivalent Mo(1), four equivalent Mo(2), and three equivalent Ni(1) atoms. All Y(1)-Mo(1) bond lengths are 2.70 Å. There is one shorter (2.79 Å) and three longer (2.82 Å) Y(1)-Mo(2) bond lengths. All Y(1)-Ni(1) bond lengths are 2.70 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to three equivalent Y(1) and one Ni(1) atom. The Mo(1)-Ni(1) bond length is 2.79 Å. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to four equivalent Y(1) and one Ni(1) atom. The Mo(2)-Ni(1) bond length is 1.45 Å. Ni(1) is bonded in a single-bond geometry to three equivalent Y(1), one Mo(1), and one Mo(2) atom.