data_TaAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   4.89
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   105.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs3
_chemical_formula_sum   'Ta1 As3'
_cell_volume   80.22
_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  0.22  0.0  0.25  1.0
  As  As0  1  0.33  0.45  0.08  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.1  0.45  0.41  1.0

data_TaAs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.65
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs3
_chemical_formula_sum   'Ta1 As3'
_cell_volume   80.22
_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  0.78  0.75  0.0  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.67  0.92  0.55  1.0
  As  As3  1  0.9  0.59  0.55  1.0

Ta As As As
Ta As As As 0 2 o o o 1 3 o o o 
TaAs3 crystallizes in the triclinic P1 space group. Ta(1) is bonded in a single-bond geometry to one As(2), two equivalent As(1), and two equivalent As(3) atoms. The Ta(1)-As(2) bond length is 1.21 Å. There is one shorter (2.39 Å) and one longer (2.87 Å) Ta(1)-As(1) bond length. There is one shorter (2.39 Å) and one longer (2.87 Å) Ta(1)-As(3) bond length. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to two equivalent Ta(1), two equivalent As(2), and three equivalent As(3) atoms. There is one shorter (2.48 Å) and one longer (2.94 Å) As(1)-As(2) bond length. There are a spread of As(1)-As(3) bond distances ranging from 1.93-3.00 Å. In the second As site, As(2) is bonded in a single-bond geometry to one Ta(1) and two equivalent As(1) atoms. In the third As site, As(3) is bonded in a 3-coordinate geometry to two equivalent Ta(1) and three equivalent As(1) atoms.