data_Ti4BeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4BeAs
_chemical_formula_sum   'Ti4 Be1 As1'
_cell_volume   99.09
_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  0.74  0.6  0.74  1.0
  Ti  Ti3  1  0.6  0.74  0.74  1.0
  Ti  Ti4  1  0.6  0.6  0.6  1.0
  Ti  Ti5  1  0.74  0.74  0.6  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.84  0.84  0.84  1.0

data_Ti4BeAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4BeAs
_chemical_formula_sum   'Ti12 Be3 As3'
_cell_volume   297.27
_cell_formula_units_Z   3
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  0.1  0.05  0.3  1.0
  Ti  Ti1  3  0.0  0.0  0.4  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  As  As3  3  0.0  0.0  0.16  1.0

Ti Ti Ti Ti Be As
BeTi4As crystallizes in the trigonal R3m space group. Be(1) is bonded in a distorted single-bond geometry to three equivalent Ti(1) and one As(1) atom. All Be(1)-Ti(1) bond lengths are 2.60 Å. The Be(1)-As(1) bond length is 2.08 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Be(1), one Ti(2), two equivalent Ti(1), and one As(1) atom. The Ti(1)-Ti(2) bond length is 1.29 Å. Both Ti(1)-Ti(1) bond lengths are 0.74 Å. The Ti(1)-As(1) bond length is 1.83 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent As(1) atoms. All Ti(2)-As(1) bond lengths are 3.25 Å. As(1) is bonded in a 7-coordinate geometry to one Be(1), three equivalent Ti(1), and three equivalent Ti(2) atoms.