data_Ti2BeFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   136.35
_cell_angle_beta   136.35
_cell_angle_gamma   63.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeFe
_chemical_formula_sum   'Ti2 Be1 Fe1'
_cell_volume   51.49
_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  Ti2  1  0.0  0.0  0.07  1.0
  Ti  Ti3  1  0.0  0.78  0.03  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.78  0.0  0.03  1.0

data_Ti2BeFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   4.78
_cell_angle_alpha   111.82
_cell_angle_beta   111.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeFe
_chemical_formula_sum   'Ti2 Be1 Fe1'
_cell_volume   51.49
_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  0.74  0.78  0.74  1.0
  Ti  Ti1  1  0.93  0.0  0.93  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.97  0.0  0.74  1.0

Ti Ti Be Fe
Ti Ti Be Fe 0 2 o o o 0 1 o - o 0 3 - o o 1 3 - + o 
BeTi2Fe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BeTi2Fe cluster. Be(1) is bonded in a single-bond geometry to one Ti(1) atom. The Be(1)-Ti(1) bond length is 0.33 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Be(1), one Ti(2), and one Fe(1) atom. The Ti(1)-Ti(2) bond length is 0.95 Å. The Ti(1)-Fe(1) bond length is 0.95 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Ti(1) and one Fe(1) atom. The Ti(2)-Fe(1) bond length is 1.11 Å. Fe(1) is bonded in a distorted single-bond geometry to one Ti(1) and one Ti(2) atom.