data_Ti2BeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeAs
_chemical_formula_sum   'Ti2 Be1 As1'
_cell_volume   57.28
_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  0.33  0.77  0.52  1.0
  Ti  Ti3  1  0.33  0.23  0.52  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.66  0.0  0.0  1.0

data_Ti2BeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   106.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeAs
_chemical_formula_sum   'Ti2 Be1 As1'
_cell_volume   57.28
_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  0.52  0.33  0.23  1.0
  Ti  Ti1  1  0.52  0.33  0.77  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.66  0.0  1.0

Ti Ti Be As
Ti Ti Be As 0 2 o + o 0 2 o + + 0 1 o + o 0 1 o o o 0 3 o + o 0 3 o + + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 2 3 - o o 
BeTi2As crystallizes in the triclinic P1 space group. Be(1) is bonded in a distorted single-bond geometry to two equivalent Ti(2) and one As(1) atom. There is one shorter (2.11 Å) and one longer (2.20 Å) Be(1)-Ti(2) bond length. The Be(1)-As(1) bond length is 1.51 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to two equivalent Ti(2) and two equivalent As(1) atoms. There is one shorter (2.02 Å) and one longer (2.41 Å) Ti(1)-Ti(2) bond length. There is one shorter (2.11 Å) and one longer (2.20 Å) Ti(1)-As(1) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent Be(1), two equivalent Ti(1), and two equivalent As(1) atoms. There is one shorter (2.47 Å) and one longer (2.55 Å) Ti(2)-As(1) bond length. As(1) is bonded in a 5-coordinate geometry to one Be(1), two equivalent Ti(1), and two equivalent Ti(2) atoms.