data_YTa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   125.2
_cell_angle_beta   125.2
_cell_angle_gamma   81.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Cl
_chemical_formula_sum   'Y1 Ta2 Cl1'
_cell_volume   82.14
_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  0.0  0.32  0.91  1.0
  Ta  Ta1  1  0.32  0.0  0.91  1.0
  Ta  Ta2  1  0.0  0.0  0.82  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_YTa2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   5.04
_cell_angle_alpha   117.4
_cell_angle_beta   117.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Cl
_chemical_formula_sum   'Y1 Ta2 Cl1'
_cell_volume   82.14
_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  0.59  0.91  0.59  1.0
  Ta  Ta1  1  0.82  0.82  0.82  1.0
  Ta  Ta2  1  0.91  0.59  0.59  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Y Ta Ta Cl
Y Ta Ta Cl 0 2 o o o 1 2 o o o 2 3 o o + 
YTa2Cl crystallizes in the triclinic P1 space group. Y(1) is bonded in a distorted single-bond geometry to one Ta(2) and three equivalent Ta(1) atoms. The Y(1)-Ta(2) bond length is 1.39 Å. There is one shorter (2.08 Å) and two longer (3.49 Å) Y(1)-Ta(1) bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to three equivalent Y(1), one Ta(2), and two equivalent Cl(1) atoms. The Ta(1)-Ta(2) bond length is 1.39 Å. There is one shorter (1.89 Å) and one longer (3.20 Å) Ta(1)-Cl(1) bond length. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one Y(1), one Ta(1), and one Cl(1) atom. The Ta(2)-Cl(1) bond length is 0.89 Å. Cl(1) is bonded in a single-bond geometry to one Ta(2) and two equivalent Ta(1) atoms.