data_LuTiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuTiIr2
_chemical_formula_sum   'Lu1 Ti1 Ir2'
_cell_volume   66.97
_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
  Lu  Lu2  1  0.22  0.22  0.22  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.61  0.61  0.61  1.0
  Ir  Ir1  1  0.83  0.83  0.83  1.0

data_LuTiIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LuTiIr2
_chemical_formula_sum   'Lu3 Ti3 Ir6'
_cell_volume   200.9
_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
  Lu  Lu0  3  0.0  0.0  0.78  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.17  1.0
  Ir  Ir3  3  0.0  0.0  0.39  1.0

Lu Ti Ir Ir
Lu Ti Ir Ir 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 - - - 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
LuTiIr2 crystallizes in the trigonal R3m space group. Lu(1) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Ir(1), and three equivalent Ir(2) atoms. The Lu(1)-Ti(1) bond length is 2.49 Å. All Lu(1)-Ir(1) bond lengths are 2.70 Å. All Lu(1)-Ir(2) bond lengths are 2.70 Å. Ti(1) is bonded in a distorted single-bond geometry to one Lu(1), one Ir(2), and three equivalent Ir(1) atoms. The Ti(1)-Ir(2) bond length is 1.85 Å. All Ti(1)-Ir(1) bond lengths are 2.70 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 7-coordinate geometry to three equivalent Lu(1), three equivalent Ti(1), and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 2.49 Å. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to three equivalent Lu(1), one Ti(1), and one Ir(1) atom.