data_NaBeV4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBeV4
_chemical_formula_sum   'Na1 Be1 V4'
_cell_volume   89.9
_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  Na1  1  0.33  0.33  0.33  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  V  V2  1  0.44  0.68  0.44  1.0
  V  V3  1  0.68  0.44  0.44  1.0
  V  V4  1  0.68  0.68  0.68  1.0
  V  V5  1  0.44  0.44  0.68  1.0

data_NaBeV4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaBeV4
_chemical_formula_sum   'Na3 Be3 V12'
_cell_volume   269.7
_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  0.67  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  V  V2  9  0.08  0.16  0.48  1.0
  V  V3  3  0.0  0.0  0.32  1.0

Na Be V V V V
Na Be V V V V 0 2 o - o 0 2 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 o - o 0 4 o o - 0 5 o o - 0 5 o o o 1 3 - - o 1 3 - o - 1 3 - o o 1 2 - - o 1 2 o - - 1 2 o - o 1 4 - - o 1 4 - o - 1 4 o - - 1 5 - o - 1 5 o - - 1 5 o o - 2 5 o o o 2 3 o o o 2 4 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
NaBeV4 crystallizes in the trigonal R3m space group. Na(1) is bonded to three equivalent Be(1), three equivalent V(2), and six equivalent V(1) atoms to form a mixture of corner and edge-sharing NaBe3V9 cuboctahedra. All Na(1)-Be(1) bond lengths are 2.90 Å. All Na(1)-V(2) bond lengths are 2.90 Å. There are three shorter (2.35 Å) and three longer (2.89 Å) Na(1)-V(1) bond lengths. Be(1) is bonded in a 3-coordinate geometry to three equivalent Na(1) and three equivalent V(2) atoms. All Be(1)-V(2) bond lengths are 2.90 Å. There are two inequivalent V sites. In the first V site, V(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Be(1), and three equivalent V(1) atoms. All V(2)-V(1) bond lengths are 2.08 Å. In the second V site, V(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one V(2), and two equivalent V(1) atoms. Both V(1)-V(1) bond lengths are 1.20 Å.