data_TiBeCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   149.18
_cell_angle_beta   132.42
_cell_angle_gamma   57.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeCd2
_chemical_formula_sum   'Ti1 Be1 Cd2'
_cell_volume   68.33
_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
  Ti  Ti3  1  0.0  0.0  0.96  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.51  0.0  0.07  1.0
  Cd  Cd2  1  0.0  0.29  0.89  1.0

data_TiBeCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.57
_cell_length_c   5.67
_cell_angle_alpha   113.79
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeCd2
_chemical_formula_sum   'Ti1 Be1 Cd2'
_cell_volume   68.33
_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
  Ti  Ti0  1  0.04  0.04  0.04  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.11  0.39  0.39  1.0
  Cd  Cd3  1  0.44  0.93  0.44  1.0

Ti Be Cd Cd
BeTiCd2 crystallizes in the triclinic P1 space group. Be(1) is bonded in a single-bond geometry to one Ti(1) and one Cd(1) atom. The Be(1)-Ti(1) bond length is 0.21 Å. The Be(1)-Cd(1) bond length is 3.09 Å. Ti(1) is bonded in a distorted single-bond geometry to one Be(1), one Cd(1), and one Cd(2) atom. The Ti(1)-Cd(1) bond length is 2.49 Å. The Ti(1)-Cd(2) bond length is 1.98 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one Be(1), one Ti(1), two equivalent Cd(1), and four equivalent Cd(2) atoms. Both Cd(1)-Cd(1) bond lengths are 3.01 Å. There are a spread of Cd(1)-Cd(2) bond distances ranging from 2.41-3.15 Å. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to one Ti(1) and four equivalent Cd(1) atoms.