data_ScTi2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Be
_chemical_formula_sum   'Sc1 Ti2 Be1'
_cell_volume   66.21
_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  0.0  0.0  0.91  1.0
  Ti  Ti2  1  0.46  0.46  0.26  1.0
  Ti  Ti3  1  0.46  0.46  0.56  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_ScTi2Be
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTi2Be
_chemical_formula_sum   'Sc2 Ti4 Be2'
_cell_volume   132.41
_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
  Sc  Sc0  2  0.0  0.0  0.91  1.0
  Ti  Ti1  2  0.46  0.0  0.26  1.0
  Ti  Ti2  2  0.46  0.0  0.56  1.0
  Be  Be3  2  0.0  0.0  0.0  1.0

Sc Ti Ti Be
BeScTi2 crystallizes in the monoclinic Cm space group. Be(1) is bonded in a single-bond geometry to one Sc(1) and four equivalent Ti(1) atoms. The Be(1)-Sc(1) bond length is 0.74 Å. There are a spread of Be(1)-Ti(1) bond distances ranging from 2.74-3.00 Å. Sc(1) is bonded in a single-bond geometry to one Be(1) and four equivalent Ti(2) atoms. There are a spread of Sc(1)-Ti(2) bond distances ranging from 3.31-3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to four equivalent Be(1), one Ti(2), and four equivalent Ti(1) atoms. The Ti(1)-Ti(2) bond length is 2.36 Å. All Ti(1)-Ti(1) bond lengths are 2.91 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to four equivalent Sc(1), one Ti(1), and four equivalent Ti(2) atoms. All Ti(2)-Ti(2) bond lengths are 2.91 Å.