data_NaBe2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2In
_chemical_formula_sum   'Na1 Be2 In1'
_cell_volume   64.41
_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
  Na  Na3  1  0.18  0.18  0.18  1.0
  Be  Be0  1  0.59  0.59  0.59  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.77  0.77  0.77  1.0

data_NaBe2In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaBe2In
_chemical_formula_sum   'Na3 Be6 In3'
_cell_volume   193.22
_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
  Na  Na0  3  0.0  0.0  0.82  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Be  Be2  3  0.0  0.0  0.41  1.0
  In  In3  3  0.0  0.0  0.23  1.0

Na Be Be In
NaBe2In crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one Be(2), three equivalent Be(1), and three equivalent In(1) atoms. The Na(1)-Be(2) bond length is 2.00 Å. All Na(1)-Be(1) bond lengths are 2.73 Å. All Na(1)-In(1) bond lengths are 2.73 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to three equivalent Na(1) and one In(1) atom to form distorted corner-sharing BeNa3In tetrahedra. The Be(1)-In(1) bond length is 2.00 Å. In the second Be site, Be(2) is bonded in a distorted single-bond geometry to one Na(1) and one In(1) atom. The Be(2)-In(1) bond length is 2.51 Å. In(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Be(1), and one Be(2) atom.