data_HfTa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   4.84
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   92.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Se
_chemical_formula_sum   'Hf1 Ta2 Se1'
_cell_volume   76.99
_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
  Hf  Hf0  1  0.5  0.0  0.5  1.0
  Ta  Ta2  1  0.67  0.42  0.29  1.0
  Ta  Ta3  1  0.32  0.42  0.72  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_HfTa2Se
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.18
_cell_length_b   4.84
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   92.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   HfTa2Se
_chemical_formula_sum   'Hf1 Ta2 Se1'
_cell_volume   76.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Hf  Hf0  1  0.0  0.0  0.5  1.0
  Ta  Ta1  2  0.18  0.42  0.29  1.0
  Se  Se2  1  0.5  0.0  0.0  1.0

Hf Ta Ta Se
HfTa2Se crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 8-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), and four equivalent Se(1) atoms. There is one shorter (2.36 Å) and one longer (3.07 Å) Hf(1)-Ta(1) bond length. There is one shorter (2.36 Å) and one longer (3.07 Å) Hf(1)-Ta(2) bond length. There are a spread of Hf(1)-Se(1) bond distances ranging from 2.91-3.03 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1) and three equivalent Se(1) atoms. There are a spread of Ta(1)-Se(1) bond distances ranging from 2.71-3.35 Å. In the second Ta site, Ta(2) is bonded in a 2-coordinate geometry to two equivalent Hf(1) and three equivalent Se(1) atoms. There are a spread of Ta(2)-Se(1) bond distances ranging from 2.69-3.33 Å. Se(1) is bonded in a 10-coordinate geometry to four equivalent Hf(1), three equivalent Ta(1), and three equivalent Ta(2) atoms.