data_Ba2TaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaBe
_chemical_formula_sum   'Ba2 Ta1 Be1'
_cell_volume   113.5
_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  0.69  0.69  0.63  1.0
  Ba  Ba1  1  0.69  0.69  0.28  1.0
  Ta  Ta3  1  0.0  0.0  0.95  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0

data_Ba2TaBe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TaBe
_chemical_formula_sum   'Ba4 Ta2 Be2'
_cell_volume   226.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.19  0.5  0.28  1.0
  Ba  Ba1  2  0.19  0.5  0.63  1.0
  Ta  Ta2  2  0.0  0.0  0.95  1.0
  Be  Be3  2  0.0  0.0  0.0  1.0

Ba Ba Ta Be
Ba Ba Ta Be 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 0 o + o 0 1 o o o 0 3 + + + 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 + + - 2 3 o o + 
Ba2BeTa crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Ba(2), four equivalent Ba(1), and three equivalent Ta(1) atoms. The Ba(1)-Ba(2) bond length is 3.52 Å. All Ba(1)-Ba(1) bond lengths are 3.38 Å. There is one shorter (3.52 Å) and two longer (4.10 Å) Ba(1)-Ta(1) bond lengths. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Be(1) atom. The Ba(2)-Be(1) bond length is 3.10 Å. Be(1) is bonded in a single-bond geometry to one Ba(2) and one Ta(1) atom. The Be(1)-Ta(1) bond length is 0.47 Å. Ta(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one Be(1) atom.