data_CaTiBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   148.65
_cell_angle_beta   130.66
_cell_angle_gamma   59.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiBe2
_chemical_formula_sum   'Ca1 Ti1 Be2'
_cell_volume   63.85
_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
  Ca  Ca2  1  0.0  0.0  0.28  1.0
  Ti  Ti3  1  0.48  0.0  0.62  1.0
  Be  Be0  1  0.0  0.0  0.1  1.0
  Be  Be1  1  0.0  0.28  0.96  1.0

data_CaTiBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.56
_cell_length_c   5.46
_cell_angle_alpha   114.67
_cell_angle_beta   105.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiBe2
_chemical_formula_sum   'Ca1 Ti1 Be2'
_cell_volume   63.85
_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
  Ca  Ca0  1  0.0  0.28  0.28  1.0
  Ti  Ti1  1  0.0  0.62  0.15  1.0
  Be  Be2  1  0.0  0.1  0.1  1.0
  Be  Be3  1  0.72  0.68  0.68  1.0

Ca Ti Be Be
Ca Ti Be Be 0 2 o o o 0 1 o o o 0 3 o - - 0 3 o o o 1 2 o o o 1 2 + o + 1 3 + o o 2 3 o o - 3 3 o + + 
CaBe2Ti crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to one Be(1), two equivalent Be(2), and one Ti(1) atom. The Ca(1)-Be(1) bond length is 0.96 Å. There is one shorter (2.52 Å) and one longer (2.59 Å) Ca(1)-Be(2) bond length. The Ca(1)-Ti(1) bond length is 1.98 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a single-bond geometry to one Ca(1) and one Be(2) atom. The Be(1)-Be(2) bond length is 2.26 Å. In the second Be site, Be(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Be(1), and one Ti(1) atom. The Be(2)-Ti(1) bond length is 2.59 Å. Ti(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Be(2) atom.