data_TaGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGaAs2
_chemical_formula_sum   'Ta1 Ga1 As2'
_cell_volume   71.99
_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  Ta3  1  0.95  0.95  0.95  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.3  0.3  0.3  1.0
  As  As1  1  0.65  0.65  0.65  1.0

data_TaGaAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaGaAs2
_chemical_formula_sum   'Ta3 Ga3 As6'
_cell_volume   215.98
_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  0.05  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  As  As2  3  0.0  0.0  0.35  1.0
  As  As3  3  0.0  0.0  0.7  1.0

Ta Ga As As
TaGaAs2 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a single-bond geometry to one Ga(1), three equivalent As(1), and four equivalent As(2) atoms. The Ta(1)-Ga(1) bond length is 0.54 Å. All Ta(1)-As(1) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.45 Å) Ta(1)-As(2) bond length. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a single-bond geometry to one Ta(1), three equivalent As(1), and three equivalent As(2) atoms. The Ga(1)-Ta(1) bond length is 0.54 Å. All Ga(1)-As(1) bond lengths are 2.72 Å. All Ga(1)-As(2) bond lengths are 2.70 Å. In the second Ga site, Ga(1) is bonded in a single-bond geometry to one Ta(1), three equivalent As(1), and three equivalent As(2) atoms. The Ga(1)-Ta(1) bond length is 0.54 Å. All Ga(1)-As(1) bond lengths are 2.72 Å. All Ga(1)-As(2) bond lengths are 2.70 Å. In the third Ga site, Ga(1) is bonded in a single-bond geometry to one Ta(1), three equivalent As(1), and three equivalent As(2) atoms. All Ga(1)-As(1) bond lengths are 2.72 Å. All Ga(1)-As(2) bond lengths are 2.70 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted q6 geometry to three equivalent Ta(1), three equivalent Ga(1), and three equivalent As(2) atoms. All As(1)-As(2) bond lengths are 2.70 Å. In the second As site, As(2) is bonded in a distorted q6 geometry to four equivalent Ta(1), three equivalent Ga(1), and three equivalent As(1) atoms.