data_Be2VCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   3.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2VCu
_chemical_formula_sum   'Be2 V1 Cu1'
_cell_volume   42.64
_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  0.39  0.39  0.39  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  V  V3  1  0.77  0.77  0.77  1.0
  Cu  Cu2  1  0.16  0.16  0.16  1.0

data_Be2VCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be2VCu
_chemical_formula_sum   'Be6 V3 Cu3'
_cell_volume   127.93
_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  3  0.0  0.0  0.0  1.0
  Be  Be1  3  0.0  0.0  0.61  1.0
  V  V2  3  0.0  0.0  0.23  1.0
  Cu  Cu3  3  0.0  0.0  0.84  1.0

Be Be V Cu
Be Be V Cu 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 - o - 1 2 o - - 1 2 - - o 1 2 - - - 2 3 o + + 2 3 + o + 2 3 + + o 
Be2VCu is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 10-coordinate geometry to three equivalent Be(2), three equivalent V(1), and four equivalent Cu(1) atoms. All Be(1)-Be(2) bond lengths are 2.32 Å. All Be(1)-V(1) bond lengths are 2.32 Å. There is one shorter (2.18 Å) and three longer (2.48 Å) Be(1)-Cu(1) bond lengths. In the second Be site, Be(2) is bonded in a distorted single-bond geometry to three equivalent Be(1), four equivalent V(1), and one Cu(1) atom. There is one shorter (2.18 Å) and three longer (2.48 Å) Be(2)-V(1) bond lengths. The Be(2)-Cu(1) bond length is 1.53 Å. V(1) is bonded in a 10-coordinate geometry to three equivalent Be(1), four equivalent Be(2), and three equivalent Cu(1) atoms. All V(1)-Cu(1) bond lengths are 2.32 Å. Cu(1) is bonded in a distorted single-bond geometry to one Be(2), four equivalent Be(1), and three equivalent V(1) atoms.