data_YTa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   5.16
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   94.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Se
_chemical_formula_sum   'Y1 Ta2 Se1'
_cell_volume   84.63
_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
  Y  Y3  1  0.48  0.0  0.47  1.0
  Ta  Ta1  1  0.15  0.58  0.69  1.0
  Ta  Ta2  1  0.81  0.58  0.24  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_YTa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.94
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Se
_chemical_formula_sum   'Y1 Ta2 Se1'
_cell_volume   84.63
_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
  Y  Y0  1  0.52  0.53  0.0  1.0
  Ta  Ta1  1  0.19  0.76  0.42  1.0
  Ta  Ta2  1  0.85  0.31  0.42  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Y Ta Ta Se
Y Ta Ta Se 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o - o 0 1 o o o 0 1 + - o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 0 + o o 1 2 - o o 1 2 - o + 1 3 o + + 2 3 + + o 2 3 + o o 3 3 + o o 
YTa2Se crystallizes in the triclinic P1 space group. Y(1) is bonded in a 6-coordinate geometry to one Ta(1), one Ta(2), and four equivalent Se(1) atoms. The Y(1)-Ta(1) bond length is 2.70 Å. The Y(1)-Ta(2) bond length is 2.70 Å. There are a spread of Y(1)-Se(1) bond distances ranging from 2.70-3.19 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Y(1) and two equivalent Se(1) atoms. There is one shorter (2.71 Å) and one longer (3.42 Å) Ta(1)-Se(1) bond length. In the second Ta site, Ta(2) is bonded in a 1-coordinate geometry to one Y(1) and two equivalent Se(1) atoms. There is one shorter (2.56 Å) and one longer (3.31 Å) Ta(2)-Se(1) bond length. Se(1) is bonded in a 8-coordinate geometry to four equivalent Y(1), two equivalent Ta(1), and two equivalent Ta(2) atoms.