data_Ti2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31
_cell_length_b   8.31
_cell_length_c   8.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2As
_chemical_formula_sum   'Ti16 As8'
_cell_volume   405.52
_cell_formula_units_Z   8
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  Ti8  1  0.47  0.47  0.47  1.0
  Ti  Ti9  1  0.41  0.41  0.47  1.0
  Ti  Ti10  1  0.41  0.47  0.41  1.0
  Ti  Ti11  1  0.47  0.41  0.41  1.0
  Ti  Ti12  1  0.87  0.87  0.36  1.0
  Ti  Ti13  1  0.87  0.36  0.87  1.0
  Ti  Ti14  1  0.39  0.87  0.87  1.0
  Ti  Ti15  1  0.36  0.87  0.87  1.0
  Ti  Ti16  1  0.87  0.39  0.87  1.0
  Ti  Ti17  1  0.87  0.87  0.39  1.0
  Ti  Ti18  1  0.81  0.81  0.33  1.0
  Ti  Ti19  1  0.81  0.33  0.81  1.0
  Ti  Ti20  1  0.3  0.81  0.81  1.0
  Ti  Ti21  1  0.33  0.81  0.81  1.0
  Ti  Ti22  1  0.81  0.3  0.81  1.0
  Ti  Ti23  1  0.81  0.81  0.3  1.0
  As  As0  1  0.53  0.1  0.1  1.0
  As  As1  1  0.1  0.53  0.1  1.0
  As  As2  1  0.1  0.1  0.53  1.0
  As  As3  1  0.53  0.53  0.53  1.0
  As  As4  1  0.16  0.59  0.59  1.0
  As  As5  1  0.59  0.16  0.59  1.0
  As  As6  1  0.59  0.59  0.16  1.0
  As  As7  1  0.16  0.16  0.16  1.0

data_Ti2As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.31
_cell_length_b   8.31
_cell_length_c   20.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2As
_chemical_formula_sum   'Ti48 As24'
_cell_volume   1216.56
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.01  0.51  0.63  1.0
  Ti  Ti1  9  0.01  0.51  0.69  1.0
  Ti  Ti2  9  0.02  0.04  0.57  1.0
  Ti  Ti3  9  0.17  0.34  0.02  1.0
  Ti  Ti4  9  0.17  0.83  0.95  1.0
  Ti  Ti5  3  0.0  0.0  0.53  1.0
  As  As6  9  0.05  0.52  0.43  1.0
  As  As7  9  0.19  0.38  0.22  1.0
  As  As8  3  0.0  0.0  0.47  1.0
  As  As9  3  0.0  0.0  0.84  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti As As As As As As As As
Ti2As crystallizes in the trigonal R3m space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to three equivalent Ti(2), one As(2), and three equivalent As(3) atoms. All Ti(1)-Ti(2) bond lengths are 0.90 Å. The Ti(1)-As(2) bond length is 1.21 Å. All Ti(1)-As(3) bond lengths are 2.12 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Ti(2), and two equivalent As(3) atoms. Both Ti(2)-Ti(2) bond lengths are 0.52 Å. Both Ti(2)-As(3) bond lengths are 1.98 Å. In the third Ti site, Ti(3) is bonded in a distorted bent 150 degrees geometry to one Ti(4), one Ti(5), and one As(4) atom. The Ti(3)-Ti(4) bond length is 0.29 Å. The Ti(3)-Ti(5) bond length is 1.05 Å. The Ti(3)-As(4) bond length is 3.41 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Ti(3), one As(4), and two equivalent As(3) atoms. The Ti(4)-As(4) bond length is 3.36 Å. Both Ti(4)-As(3) bond lengths are 2.88 Å. In the fifth Ti site, Ti(5) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one Ti(6) atom. The Ti(5)-Ti(6) bond length is 0.29 Å. In the sixth Ti site, Ti(6) is bonded in a distorted single-bond geometry to one Ti(5) and two equivalent As(1) atoms. Both Ti(6)-As(1) bond lengths are 2.88 Å. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 3-coordinate geometry to two equivalent Ti(6) and one As(4) atom. The As(1)-As(4) bond length is 2.66 Å. In the second As site, As(2) is bonded in a single-bond geometry to one Ti(1) atom. In the third As site, As(3) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Ti(2), and two equivalent Ti(4) atoms. In the fourth As site, As(4) is bonded in a 9-coordinate geometry to three equivalent Ti(3), three equivalent Ti(4), and three equivalent As(1) atoms.