data_BaTa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   5.03
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Ir
_chemical_formula_sum   'Ba1 Ta2 Ir1'
_cell_volume   83.15
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.58  0.51  0.0  1.0
  Ta  Ta3  1  0.0  0.51  0.62  1.0
  Ir  Ir1  1  0.58  0.0  0.62  1.0

data_BaTa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.03
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Ir
_chemical_formula_sum   'Ba1 Ta2 Ir1'
_cell_volume   83.15
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  -0.0  0.51  0.62  1.0
  Ta  Ta2  1  0.58  0.51  0.0  1.0
  Ir  Ir3  1  0.58  0.0  0.62  1.0

Ba Ta Ta Ir
BaTa2Ir is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 1-coordinate geometry to four equivalent Ta(1) and one Ir(1) atom. There are a spread of Ba(1)-Ta(1) bond distances ranging from 2.79-3.16 Å. The Ba(1)-Ir(1) bond length is 2.39 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), two equivalent Ta(1), four equivalent Ta(2), and two equivalent Ir(1) atoms. Both Ta(1)-Ta(1) bond lengths are 3.16 Å. There are a spread of Ta(1)-Ta(2) bond distances ranging from 2.39-3.73 Å. There is one shorter (3.15 Å) and one longer (3.25 Å) Ta(1)-Ir(1) bond length. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to four equivalent Ta(1) and four equivalent Ir(1) atoms. There are a spread of Ta(2)-Ir(1) bond distances ranging from 2.79-3.16 Å. Ir(1) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ta(1), and four equivalent Ta(2) atoms.