data_LaVBiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaVBiIr
_chemical_formula_sum   'La1 V1 Bi1 Ir1'
_cell_volume   91.66
_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  0.58  0.58  0.58  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.79  0.79  0.79  1.0
  Ir  Ir1  1  0.37  0.37  0.37  1.0

data_LaVBiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaVBiIr
_chemical_formula_sum   'La3 V3 Bi3 Ir3'
_cell_volume   274.97
_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  0.42  1.0
  V  V1  3  0.0  0.0  -0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.21  1.0
  Ir  Ir3  3  0.0  0.0  0.63  1.0

La V Bi Ir
La V Bi Ir 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 o - o 0 2 - o o 0 2 o o - 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 - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o + 2 3 o + o 2 3 + o o 
LaVIrBi crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted linear geometry to three equivalent V(1), four equivalent Ir(1), and one Bi(1) atom. All La(1)-V(1) bond lengths are 3.12 Å. There is one shorter (2.61 Å) and three longer (3.29 Å) La(1)-Ir(1) bond lengths. The La(1)-Bi(1) bond length is 2.61 Å. V(1) is bonded in a 10-coordinate geometry to three equivalent La(1), three equivalent Ir(1), and four equivalent Bi(1) atoms. All V(1)-Ir(1) bond lengths are 2.95 Å. There is one shorter (2.61 Å) and three longer (3.29 Å) V(1)-Bi(1) bond lengths. Ir(1) is bonded in a 10-coordinate geometry to four equivalent La(1), three equivalent V(1), and three equivalent Bi(1) atoms. All Ir(1)-Bi(1) bond lengths are 3.12 Å. Bi(1) is bonded in a distorted linear geometry to one La(1), four equivalent V(1), and three equivalent Ir(1) atoms.