data_LaZrInAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrInAu
_chemical_formula_sum   'La1 Zr1 In1 Au1'
_cell_volume   98.39
_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  0.83  0.83  0.83  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.66  0.66  0.66  1.0
  Au  Au0  1  0.5  0.5  0.5  1.0

data_LaZrInAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZrInAu
_chemical_formula_sum   'La3 Zr3 In3 Au3'
_cell_volume   295.16
_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  0.17  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  In  In2  3  0.0  0.0  0.34  1.0
  Au  Au3  3  0.0  0.0  0.5  1.0

La Zr In Au
La Zr In Au 0 2 o o o 0 1 + + + 2 3 o o o 
LaZrAuIn crystallizes in the trigonal R3m space group. La(1) is bonded to one Zr(1), three equivalent Au(1), and one In(1) atom to form distorted corner-sharing LaZrInAu3 trigonal bipyramids. The La(1)-Zr(1) bond length is 2.13 Å. All La(1)-Au(1) bond lengths are 2.99 Å. The La(1)-In(1) bond length is 2.13 Å. Zr(1) is bonded in a 7-coordinate geometry to one La(1), three equivalent Au(1), and three equivalent In(1) atoms. All Zr(1)-Au(1) bond lengths are 3.64 Å. All Zr(1)-In(1) bond lengths are 2.99 Å. Au(1) is bonded in a 4-coordinate geometry to three equivalent La(1), three equivalent Zr(1), and one In(1) atom. The Au(1)-In(1) bond length is 2.13 Å. In(1) is bonded in a distorted linear geometry to one La(1), three equivalent Zr(1), and one Au(1) atom.