data_Be4VNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4VNi
_chemical_formula_sum   'Be4 V1 Ni1'
_cell_volume   55.91
_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
  Be  Be0  1  0.79  0.79  0.28  1.0
  Be  Be1  1  0.79  0.28  0.79  1.0
  Be  Be2  1  0.28  0.79  0.79  1.0
  Be  Be3  1  0.28  0.28  0.28  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.55  0.55  0.55  1.0

data_Be4VNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be4VNi
_chemical_formula_sum   'Be12 V3 Ni3'
_cell_volume   167.72
_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
  Be  Be0  9  0.01  0.51  0.71  1.0
  Be  Be1  3  0.0  0.0  0.72  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Ni  Ni3  3  0.0  0.0  0.45  1.0

Be Be Be Be V Ni
Be4VNi crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a linear geometry to two equivalent Be(2), one V(1), and one Ni(1) atom. Both Be(1)-Be(2) bond lengths are 2.15 Å. The Be(1)-V(1) bond length is 1.29 Å. The Be(1)-Ni(1) bond length is 1.47 Å. In the second Be site, Be(2) is bonded in a 8-coordinate geometry to six equivalent Be(1), one V(1), and one Ni(1) atom. The Be(2)-V(1) bond length is 2.91 Å. The Be(2)-Ni(1) bond length is 2.89 Å. V(1) is bonded in a trigonal non-coplanar geometry to one Be(2) and three equivalent Be(1) atoms. Ni(1) is bonded in a 3-coordinate geometry to one Be(2) and three equivalent Be(1) atoms.