data_Ti2BAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   3.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BAs
_chemical_formula_sum   'Ti2 B1 As1'
_cell_volume   54.81
_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  0.3  0.63  0.62  1.0
  Ti  Ti3  1  0.3  0.37  0.62  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.6  0.0  0.0  1.0

data_Ti2BAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.17
_cell_length_c   4.17
_cell_angle_alpha   102.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BAs
_chemical_formula_sum   'Ti2 B1 As1'
_cell_volume   54.81
_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  0.62  0.3  0.37  1.0
  Ti  Ti1  1  0.62  0.3  0.63  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.6  0.0  1.0

Ti Ti B As
Ti Ti B As 0 1 o o o 2 3 - o o 
Ti2BAs crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent B(1), and two equivalent As(1) atoms. The Ti(1)-Ti(2) bond length is 1.07 Å. There is one shorter (2.51 Å) and one longer (2.97 Å) Ti(1)-B(1) bond length. There is one shorter (2.14 Å) and one longer (2.67 Å) Ti(1)-As(1) bond length. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent B(1), and two equivalent As(1) atoms. There is one shorter (2.14 Å) and one longer (2.67 Å) Ti(2)-B(1) bond length. There is one shorter (2.51 Å) and one longer (2.97 Å) Ti(2)-As(1) bond length. B(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent As(1) atoms. There is one shorter (1.68 Å) and one longer (2.49 Å) B(1)-As(1) bond length. As(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent B(1) atoms.