data_BaYBeNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYBeNb
_chemical_formula_sum   'Ba1 Y1 Be1 Nb1'
_cell_volume   99.84
_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
  Ba  Ba0  1  0.84  0.84  0.84  1.0
  Y  Y3  1  0.68  0.68  0.68  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.52  0.52  0.52  1.0

data_BaYBeNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaYBeNb
_chemical_formula_sum   'Ba3 Y3 Be3 Nb3'
_cell_volume   299.51
_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
  Ba  Ba0  3  0.0  0.0  0.16  1.0
  Y  Y1  3  0.0  0.0  0.32  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Nb  Nb3  3  0.0  0.0  0.48  1.0

Ba Y Be Nb
Ba Y Be Nb 0 1 o o o 0 2 + + + 1 3 o o o 
BaBeYNb crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Be(1), one Y(1), and three equivalent Nb(1) atoms to form distorted BaYBeNb3 trigonal bipyramids that share corners with six equivalent Ba(1)YBeNb3 trigonal bipyramids and  a cornercorner with one Nb(1)Ba3Y trigonal pyramid. The Ba(1)-Be(1) bond length is 2.03 Å. The Ba(1)-Y(1) bond length is 2.03 Å. All Ba(1)-Nb(1) bond lengths are 3.01 Å. Be(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. Y(1) is bonded in a distorted linear geometry to one Ba(1) and one Nb(1) atom. The Y(1)-Nb(1) bond length is 2.03 Å. Nb(1) is bonded to three equivalent Ba(1) and one Y(1) atom to form distorted NbBa3Y trigonal pyramids that share  a cornercorner with one Ba(1)YBeNb3 trigonal bipyramid and corners with six equivalent Nb(1)Ba3Y trigonal pyramids.