data_LiBe2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   3.74
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Co
_chemical_formula_sum   'Li1 Be2 Co1'
_cell_volume   36.95
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.32  0.32  0.32  1.0
  Be  Be1  1  0.97  0.97  0.97  1.0
  Co  Co2  1  0.64  0.64  0.64  1.0

data_LiBe2Co
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiBe2Co
_chemical_formula_sum   'Li3 Be6 Co3'
_cell_volume   110.84
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Be  Be1  3  0.0  0.0  0.03  1.0
  Be  Be2  3  0.0  0.0  0.68  1.0
  Co  Co3  3  0.0  0.0  0.36  1.0

Li Be Be Co
Li Be Be Co 0 2 - - - 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 + o o 2 3 o + o 2 3 o o + 
LiBe2Co crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one Be(2), four equivalent Be(1), and three equivalent Co(1) atoms. The Li(1)-Be(2) bond length is 0.32 Å. There are three shorter (2.16 Å) and one longer (2.95 Å) Li(1)-Be(1) bond length. All Li(1)-Co(1) bond lengths are 2.17 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), three equivalent Be(2), and four equivalent Co(1) atoms. All Be(1)-Be(2) bond lengths are 2.17 Å. There are three shorter (2.16 Å) and one longer (2.95 Å) Be(1)-Co(1) bond length. In the second Be site, Be(2) is bonded in a single-bond geometry to one Li(1), three equivalent Be(1), and four equivalent Co(1) atoms. There are three shorter (2.16 Å) and one longer (2.95 Å) Be(2)-Co(1) bond length. Co(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Be(1), and four equivalent Be(2) atoms.