data_Ta2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2PSe
_chemical_formula_sum   'Ta2 P1 Se1'
_cell_volume   82.59
_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  0.0  0.62  1.0
  Ta  Ta3  1  0.75  0.0  0.37  1.0
  P  P0  1  0.0  0.0  0.58  1.0
  Se  Se1  1  0.75  0.0  0.8  1.0

data_Ta2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2PSe
_chemical_formula_sum   'Ta2 P1 Se1'
_cell_volume   82.59
_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  0.0  0.0  0.62  1.0
  Ta  Ta1  1  0.75  0.0  0.37  1.0
  P  P2  1  0.0  0.0  0.58  1.0
  Se  Se3  1  0.75  0.0  0.8  1.0

Ta Ta P Se
Ta2PSe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ta2PSe cluster. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one P(1) and one Se(1) atom. The Ta(1)-P(1) bond length is 0.38 Å. The Ta(1)-Se(1) bond length is 1.84 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one P(1) atom. The Ta(2)-P(1) bond length is 2.26 Å. P(1) is bonded in a single-bond geometry to one Ta(1) and one Ta(2) atom. Se(1) is bonded in a single-bond geometry to one Ta(1) atom.