data_VIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VIr2Pb
_chemical_formula_sum   'V1 Ir2 Pb1'
_cell_volume   69.07
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.5  0.5  0.5  1.0
  Ir  Ir1  1  0.5  0.5  0.18  1.0
  Pb  Pb2  1  0.0  0.0  0.84  1.0

data_VIr2Pb
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   VIr2Pb
_chemical_formula_sum   'V1 Ir2 Pb1'
_cell_volume   69.07
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  V  V0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.5  0.5  0.18  1.0
  Ir  Ir2  1  0.5  0.5  0.5  1.0
  Pb  Pb3  1  0.0  0.0  0.84  1.0

V Ir Ir Pb
V Ir Ir Pb 0 3 o o - 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 1 + o o 1 1 o + o 1 2 o o o 2 2 + o o 2 2 o + o 
VIr2Pb crystallizes in the tetragonal P4mm space group. V(1) is bonded in a single-bond geometry to four equivalent Ir(2) and one Pb(1) atom. All V(1)-Ir(2) bond lengths are 2.53 Å. The V(1)-Pb(1) bond length is 1.24 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to one Ir(2), four equivalent Ir(1), and four equivalent Pb(1) atoms. The Ir(1)-Ir(2) bond length is 2.42 Å. All Ir(1)-Ir(1) bond lengths are 3.00 Å. All Ir(1)-Pb(1) bond lengths are 3.38 Å. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to four equivalent V(1) and one Ir(1) atom. Pb(1) is bonded in a single-bond geometry to one V(1) and four equivalent Ir(1) atoms.