data_LaIrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIrW
_chemical_formula_sum   'La1 Ir1 W1'
_cell_volume   71.64
_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  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.65  0.65  0.65  1.0
  W  W2  1  0.3  0.3  0.3  1.0

data_LaIrW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaIrW
_chemical_formula_sum   'La3 Ir3 W3'
_cell_volume   214.93
_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  0.0  1.0
  Ir  Ir1  3  0.0  0.0  0.35  1.0
  W  W2  3  0.0  0.0  0.7  1.0

La Ir W
La Ir W 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o + 1 2 o + o 1 2 + o o 
LaWIr crystallizes in the trigonal R3m space group. La(1) is bonded in a 7-coordinate geometry to four equivalent W(1) and four equivalent Ir(1) atoms. There are three shorter (2.72 Å) and one longer (3.39 Å) La(1)-W(1) bond length. There are three shorter (2.70 Å) and one longer (4.02 Å) La(1)-Ir(1) bond length. W(1) is bonded to four equivalent La(1) and three equivalent Ir(1) atoms to form WLa4Ir3 hexagonal pyramids that share corners with four equivalent Ir(1)La4W3 hexagonal pyramids, corners with six equivalent W(1)La4Ir3 hexagonal pyramids, edges with six equivalent W(1)La4Ir3 hexagonal pyramids, and edges with six equivalent Ir(1)La4W3 hexagonal pyramids. All W(1)-Ir(1) bond lengths are 2.70 Å. Ir(1) is bonded to four equivalent La(1) and three equivalent W(1) atoms to form distorted IrLa4W3 hexagonal pyramids that share corners with four equivalent W(1)La4Ir3 hexagonal pyramids, corners with six equivalent Ir(1)La4W3 hexagonal pyramids, edges with six equivalent W(1)La4Ir3 hexagonal pyramids, and edges with six equivalent Ir(1)La4W3 hexagonal pyramids.