data_ScTi2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   2.87
_cell_angle_alpha   102.74
_cell_angle_beta   102.74
_cell_angle_gamma   119.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Be
_chemical_formula_sum   'Sc1 Ti2 Be1'
_cell_volume   67.34
_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
  Sc  Sc1  1  0.75  0.0  0.0  1.0
  Ti  Ti2  1  0.74  0.62  0.29  1.0
  Ti  Ti3  1  0.74  0.38  0.29  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_ScTi2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.96
_cell_length_c   5.5
_cell_angle_alpha   115.31
_cell_angle_beta   102.74
_cell_angle_gamma   95.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Be
_chemical_formula_sum   'Sc1 Ti2 Be1'
_cell_volume   67.34
_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
  Sc  Sc0  1  0.0  0.0  0.75  1.0
  Ti  Ti1  1  0.67  0.38  0.12  1.0
  Ti  Ti2  1  0.91  0.62  0.36  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Sc Ti Ti Be
Sc Ti Ti Be 0 3 + o o 1 2 o o o 
BeScTi2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BeScTi2 cluster. Be(1) is bonded in a distorted single-bond geometry to one Sc(1) atom. The Be(1)-Sc(1) bond length is 1.38 Å. Sc(1) is bonded in a 1-coordinate geometry to one Be(1) and one Ti(2) atom. The Sc(1)-Ti(2) bond length is 2.09 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ti(2) atom. The Ti(1)-Ti(2) bond length is 1.31 Å. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to one Sc(1) and one Ti(1) atom.