data_KNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.34
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   92.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNi2Mo
_chemical_formula_sum   'K1 Ni2 Mo1'
_cell_volume   73.46
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.27  0.67  0.21  1.0
  Ni  Ni3  1  0.26  0.67  0.6  1.0
  Mo  Mo1  1  0.85  0.0  0.9  1.0

data_KNi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.34
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   92.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNi2Mo
_chemical_formula_sum   'K1 Ni2 Mo1'
_cell_volume   73.46
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.26  0.67  0.6  1.0
  Ni  Ni2  1  0.27  0.67  0.21  1.0
  Mo  Mo3  1  0.85  0.0  0.9  1.0

K Ni Ni Mo
KMoNi2 crystallizes in the triclinic P1 space group. K(1) is bonded in a distorted single-bond geometry to one Mo(1) and one Ni(1) atom. The K(1)-Mo(1) bond length is 0.85 Å. The K(1)-Ni(1) bond length is 2.07 Å. Mo(1) is bonded in a single-bond geometry to one K(1) and three equivalent Ni(2) atoms. There are a spread of Mo(1)-Ni(2) bond distances ranging from 2.88-3.48 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one K(1) and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 3.09 Å. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent Mo(1), one Ni(1), and two equivalent Ni(2) atoms. Both Ni(2)-Ni(2) bond lengths are 2.82 Å.