data_Ba2TiBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.58
_cell_length_b   10.58
_cell_length_c   10.58
_cell_angle_alpha   20.61
_cell_angle_beta   20.61
_cell_angle_gamma   20.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiBe
_chemical_formula_sum   'Ba2 Ti1 Be1'
_cell_volume   128.54
_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  0.0  0.0  0.14  1.0
  Ba  Ba1  1  0.0  0.0  0.93  1.0
  Ti  Ti3  1  0.0  0.0  0.53  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0

data_Ba2TiBe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.56
_cell_length_b   3.79
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   101.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TiBe
_chemical_formula_sum   'Ba4 Ti2 Be2'
_cell_volume   257.08
_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  -0.0  0.0  0.07  1.0
  Ba  Ba1  2  0.0  0.0  0.86  1.0
  Ti  Ti2  2  0.0  0.0  0.47  1.0
  Be  Be3  2  0.0  0.0  0.0  1.0

Ba Ba Ti Be
Ba Ba Ti Be 0 3 o o o 0 2 o o o 1 3 o o + 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 
Ba2BeTi crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Be(1) and one Ti(1) atom. The Ba(1)-Be(1) bond length is 1.45 Å. The Ba(1)-Ti(1) bond length is 4.18 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Be(1) and one Ti(1) atom. The Ba(2)-Be(1) bond length is 0.78 Å. The Ba(2)-Ti(1) bond length is 4.18 Å. Be(1) is bonded in a linear geometry to one Ba(1) and one Ba(2) atom. Ti(1) is bonded to one Ba(1), one Ba(2), and six equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing TiBa2Ti6 hexagonal bipyramids. All Ti(1)-Ti(1) bond lengths are 3.79 Å.