data_LaTa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTa2Ir
_chemical_formula_sum   'La1 Ta2 Ir1'
_cell_volume   74.61
_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
  La  La1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.67  0.67  0.67  1.0
  Ta  Ta3  1  0.01  0.01  0.01  1.0
  Ir  Ir0  1  0.34  0.34  0.34  1.0

data_LaTa2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   11.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTa2Ir
_chemical_formula_sum   'La3 Ta6 Ir3'
_cell_volume   223.83
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  La  La0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.33  1.0
  Ta  Ta2  3  0.0  0.0  0.99  1.0
  Ir  Ir3  3  0.0  0.0  0.66  1.0

La Ta Ta Ir
La Ta Ta Ir 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o 
LaTa2Ir crystallizes in the trigonal R3m space group. La(1) is bonded in a single-bond geometry to one Ta(2) and three equivalent Ir(1) atoms. The La(1)-Ta(2) bond length is 0.14 Å. All La(1)-Ir(1) bond lengths are 2.73 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted trigonal planar geometry to four equivalent Ir(1) atoms. There are three shorter (2.73 Å) and one longer (3.81 Å) Ta(1)-Ir(1) bond length. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one La(1) and four equivalent Ir(1) atoms. There are three shorter (2.73 Å) and one longer (3.81 Å) Ta(2)-Ir(1) bond length. Ir(1) is bonded in a 11-coordinate geometry to three equivalent La(1), four equivalent Ta(1), and four equivalent Ta(2) atoms.