data_TaAlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlAs
_chemical_formula_sum   'Ta1 Al1 As1'
_cell_volume   52.04
_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
  Ta  Ta2  1  0.0  0.67  0.4  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.32  0.34  0.4  1.0

data_TaAlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlAs
_chemical_formula_sum   'Ta1 Al1 As1'
_cell_volume   52.04
_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
  Ta  Ta0  1  0.4  0.0  0.67  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.4  0.32  0.34  1.0

Ta Al As
Ta Al As 0 1 o + o 0 1 o + + 1 2 o o - 1 2 o o o 
TaAlAs crystallizes in the triclinic P1 space group. Ta(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Al(1) and two equivalent As(1) atoms. There is one shorter (1.88 Å) and one longer (2.26 Å) Ta(1)-Al(1) bond length. There is one shorter (2.62 Å) and one longer (2.74 Å) Ta(1)-As(1) bond length. Al(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1) and two equivalent As(1) atoms. There is one shorter (1.88 Å) and one longer (2.26 Å) Al(1)-As(1) bond length. As(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1) and two equivalent Al(1) atoms.