data_TaAuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAuSe
_chemical_formula_sum   'Ta1 Au1 Se1'
_cell_volume   63.42
_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  0.58  0.58  0.58  1.0
  Au  Au0  1  0.17  0.17  0.17  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_TaAuSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaAuSe
_chemical_formula_sum   'Ta3 Au3 Se3'
_cell_volume   190.26
_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
  Ta  Ta0  3  0.0  0.0  0.42  1.0
  Au  Au1  3  0.0  0.0  0.83  1.0
  Se  Se2  3  0.0  0.0  -0.0  1.0

Ta Au Se
TaAuSe crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 6-coordinate geometry to three equivalent Au(1) and three equivalent Se(1) atoms. All Ta(1)-Au(1) bond lengths are 2.74 Å. All Ta(1)-Se(1) bond lengths are 2.74 Å. Au(1) is bonded to three equivalent Ta(1) and one Se(1) atom to form AuTa3Se tetrahedra that share corners with three equivalent Se(1)Ta3Au tetrahedra, corners with six equivalent Au(1)Ta3Se tetrahedra, and edges with three equivalent Se(1)Ta3Au tetrahedra. The Au(1)-Se(1) bond length is 1.81 Å. Se(1) is bonded to three equivalent Ta(1) and one Au(1) atom to form SeTa3Au tetrahedra that share corners with three equivalent Au(1)Ta3Se tetrahedra, corners with six equivalent Se(1)Ta3Au tetrahedra, and edges with three equivalent Au(1)Ta3Se tetrahedra.