data_LiBeCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   3.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeCr2
_chemical_formula_sum   'Li1 Be1 Cr2'
_cell_volume   43.03
_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  0.78  0.78  0.78  1.0
  Cr  Cr1  1  0.17  0.17  0.17  1.0
  Cr  Cr2  1  0.39  0.39  0.39  1.0

data_LiBeCr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiBeCr2
_chemical_formula_sum   'Li3 Be3 Cr6'
_cell_volume   129.09
_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  0.22  1.0
  Cr  Cr2  3  0.0  0.0  0.61  1.0
  Cr  Cr3  3  0.0  0.0  0.83  1.0

Li Be Cr Cr
LiBeCr2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 1-coordinate geometry to one Be(1), one Cr(1), and three equivalent Cr(2) atoms. The Li(1)-Be(1) bond length is 2.11 Å. The Li(1)-Cr(1) bond length is 1.66 Å. All Li(1)-Cr(2) bond lengths are 2.34 Å. Be(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Cr(2) atoms. All Be(1)-Cr(2) bond lengths are 2.34 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one Li(1) and one Cr(2) atom. The Cr(1)-Cr(2) bond length is 2.11 Å. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Be(1), and one Cr(1) atom.