data_Be2FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   3.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FeCu
_chemical_formula_sum   'Be2 Fe1 Cu1'
_cell_volume   40.19
_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  0.36  0.36  0.36  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.72  0.72  0.72  1.0
  Cu  Cu2  1  0.08  0.08  0.08  1.0

data_Be2FeCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   9.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be2FeCu
_chemical_formula_sum   'Be6 Fe3 Cu3'
_cell_volume   120.58
_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  0.64  1.0
  Fe  Fe2  3  0.0  0.0  0.28  1.0
  Cu  Cu3  3  0.0  0.0  0.92  1.0

Be Be Fe Cu
Be2FeCu 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 Fe(1), and four equivalent Cu(1) atoms. All Be(1)-Be(2) bond lengths are 2.23 Å. All Be(1)-Fe(1) bond lengths are 2.23 Å. There are three shorter (2.27 Å) and one longer (2.65 Å) Be(1)-Cu(1) bond length. In the second Be site, Be(2) is bonded in a single-bond geometry to three equivalent Be(1), four equivalent Fe(1), and one Cu(1) atom. There are three shorter (2.27 Å) and one longer (2.65 Å) Be(2)-Fe(1) bond length. The Be(2)-Cu(1) bond length is 0.74 Å. Fe(1) is bonded in a 10-coordinate geometry to three equivalent Be(1), four equivalent Be(2), and three equivalent Cu(1) atoms. All Fe(1)-Cu(1) bond lengths are 2.23 Å. Cu(1) is bonded in a single-bond geometry to one Be(2), four equivalent Be(1), and three equivalent Fe(1) atoms.