data_NaNi4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi4Mo
_chemical_formula_sum   'Na1 Ni4 Mo1'
_cell_volume   77.58
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.54  0.54  0.23  1.0
  Ni  Ni3  1  0.23  0.23  0.23  1.0
  Ni  Ni4  1  0.23  0.54  0.54  1.0
  Ni  Ni5  1  0.54  0.23  0.54  1.0
  Mo  Mo0  1  0.69  0.69  0.69  1.0

data_NaNi4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaNi4Mo
_chemical_formula_sum   'Na3 Ni12 Mo3'
_cell_volume   232.73
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Ni  Ni1  9  0.21  0.1  0.56  1.0
  Ni  Ni2  3  0.0  0.0  0.77  1.0
  Mo  Mo3  3  0.0  0.0  0.31  1.0

Na Ni Ni Ni Ni Mo
NaMoNi4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 16-coordinate geometry to three equivalent Mo(1), four equivalent Ni(2), and nine equivalent Ni(1) atoms. All Na(1)-Mo(1) bond lengths are 2.78 Å. There is one shorter (2.70 Å) and three longer (3.02 Å) Na(1)-Ni(2) bond lengths. There are six shorter (2.73 Å) and three longer (3.30 Å) Na(1)-Ni(1) bond lengths. Mo(1) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Ni(1) atoms. All Mo(1)-Ni(1) bond lengths are 2.11 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to three equivalent Na(1), one Mo(1), and two equivalent Ni(1) atoms. Both Ni(1)-Ni(1) bond lengths are 1.48 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to four equivalent Na(1) atoms.