data_LaV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaV2Ir
_chemical_formula_sum   'La1 V2 Ir1'
_cell_volume   70.3
_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  0.28  0.28  0.28  1.0
  V  V2  1  0.91  0.91  0.91  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.64  0.64  0.64  1.0

data_LaV2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaV2Ir
_chemical_formula_sum   'La3 V6 Ir3'
_cell_volume   210.91
_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  0.72  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  V  V2  3  0.0  0.0  0.09  1.0
  Ir  Ir3  3  0.0  0.0  0.36  1.0

La V V Ir
LaV2Ir crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 10-coordinate geometry to three equivalent V(1), four equivalent V(2), and three equivalent Ir(1) atoms. All La(1)-V(1) bond lengths are 2.69 Å. There are three shorter (2.75 Å) and one longer (3.13 Å) La(1)-V(2) bond length. All La(1)-Ir(1) bond lengths are 2.69 Å. In the second La site, La(1) is bonded in a 10-coordinate geometry to three equivalent V(1), four equivalent V(2), and three equivalent Ir(1) atoms. All La(1)-V(1) bond lengths are 2.69 Å. There are three shorter (2.75 Å) and one longer (3.13 Å) La(1)-V(2) bond length. All La(1)-Ir(1) bond lengths are 2.69 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to three equivalent La(1), one V(2), and four equivalent Ir(1) atoms. The V(1)-V(2) bond length is 0.98 Å. There are three shorter (2.75 Å) and one longer (3.13 Å) V(1)-Ir(1) bond length. In the second V site, V(2) is bonded in a single-bond geometry to four La(1,1); one V(1); and three equivalent Ir(1) atoms. All V(2)-Ir(1) bond lengths are 2.69 Å. Ir(1) is bonded in a 10-coordinate geometry to three equivalent La(1), three equivalent V(2), and four equivalent V(1) atoms.