data_LaCoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCoIr
_chemical_formula_sum   'La1 Co1 Ir1'
_cell_volume   62.11
_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  La2  1  0.57  0.57  0.57  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.71  0.71  0.71  1.0

data_LaCoIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaCoIr
_chemical_formula_sum   'La3 Co3 Ir3'
_cell_volume   186.32
_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  0.43  1.0
  Co  Co1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.29  1.0

La Co Ir
La Co Ir 0 2 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 2 - - - 1 2 - - o 1 2 - o - 1 2 o - - 
LaIrCo is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a single-bond geometry to one Ir(1) and six equivalent Co(1) atoms. The La(1)-Ir(1) bond length is 1.56 Å. There are three shorter (2.77 Å) and three longer (3.65 Å) La(1)-Co(1) bond lengths. Ir(1) is bonded in a single-bond geometry to one La(1) and four equivalent Co(1) atoms. There are three shorter (2.62 Å) and one longer (3.11 Å) Ir(1)-Co(1) bond length. Co(1) is bonded in a 10-coordinate geometry to six equivalent La(1) and four equivalent Ir(1) atoms.