data_U2BeFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2BeFe
_chemical_formula_sum   'U2 Be1 Fe1'
_cell_volume   63.66
_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
  U  U2  1  0.75  0.75  0.75  1.0
  U  U3  1  0.58  0.58  0.58  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.17  0.17  0.17  1.0

data_U2BeFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   U2BeFe
_chemical_formula_sum   'U6 Be3 Fe3'
_cell_volume   190.97
_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
  U  U0  3  0.0  0.0  0.25  1.0
  U  U1  3  0.0  0.0  0.42  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Fe  Fe3  3  0.0  0.0  0.83  1.0

U U Be Fe
BeU2Fe crystallizes in the trigonal R3m space group. Be(1) is bonded in a distorted single-bond geometry to three equivalent U(2), four equivalent U(1), and one Fe(1) atom. All Be(1)-U(2) bond lengths are 2.74 Å. There is one shorter (2.70 Å) and three longer (2.76 Å) Be(1)-U(1) bond lengths. The Be(1)-Fe(1) bond length is 1.86 Å. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 8-coordinate geometry to four equivalent Be(1), one U(2), and three equivalent Fe(1) atoms. The U(1)-U(2) bond length is 1.86 Å. All U(1)-Fe(1) bond lengths are 2.74 Å. In the second U site, U(2) is bonded in a 7-coordinate geometry to three equivalent Be(1), one U(1), and three equivalent Fe(1) atoms. All U(2)-Fe(1) bond lengths are 2.74 Å. Fe(1) is bonded in a distorted single-bond geometry to one Be(1), three equivalent U(1), and three equivalent U(2) atoms.