data_YZrTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   5.02
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   99.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrTa2
_chemical_formula_sum   'Y1 Zr1 Ta2'
_cell_volume   88.44
_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  Y2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.01  0.0  0.93  1.0
  Ta  Ta0  1  0.12  0.51  0.18  1.0
  Ta  Ta1  1  0.89  0.51  0.67  1.0

data_YZrTa2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.01
_cell_length_b   5.02
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   99.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   YZrTa2
_chemical_formula_sum   'Y1 Zr1 Ta2'
_cell_volume   88.44
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.01  0.0  0.93  1.0
  Ta  Ta2  1  0.12  0.5  0.18  1.0
  Ta  Ta3  1  0.89  0.5  0.67  1.0

Y Zr Ta Ta
YZrTa2 crystallizes in the triclinic P1 space group. Y(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent Ta(1) atoms. The Y(1)-Zr(1) bond length is 0.43 Å. There is one shorter (2.69 Å) and one longer (2.78 Å) Y(1)-Ta(1) bond length. Zr(1) is bonded in a single-bond geometry to one Y(1) and two equivalent Ta(2) atoms. There is one shorter (2.88 Å) and one longer (2.96 Å) Zr(1)-Ta(2) bond length. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to two equivalent Y(1) and three equivalent Ta(2) atoms. There are a spread of Ta(1)-Ta(2) bond distances ranging from 3.00-3.39 Å. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to two equivalent Zr(1), two equivalent Ta(2), and three equivalent Ta(1) atoms. Both Ta(2)-Ta(2) bond lengths are 3.01 Å.