data_LaScAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScAu2
_chemical_formula_sum   'La1 Sc1 Au2'
_cell_volume   85.82
_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  0.25  0.25  0.25  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.75  0.75  0.75  1.0
  Au  Au1  1  0.5  0.5  0.5  1.0

data_LaScAu2
_symmetry_space_group_name_H-M   F-43m
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   216
_chemical_formula_structural   LaScAu2
_chemical_formula_sum   'La4 Sc4 Au8'
_cell_volume   343.28
_cell_formula_units_Z   4
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'
  9  'z, x, y'
  10  '-z, y, -x'
  11  'z, -x, -y'
  12  '-z, -y, x'
  13  '-z, x, -y'
  14  'z, y, x'
  15  '-z, -x, y'
  16  'z, -y, -x'
  17  'y, z, x'
  18  '-x, -z, y'
  19  '-y, z, -x'
  20  'x, -z, -y'
  21  '-y, -z, x'
  22  'x, z, y'
  23  'y, -z, -x'
  24  '-x, z, -y'
  25  'x+1/2, y+1/2, z'
  26  'y+1/2, -x+1/2, -z'
  27  '-x+1/2, -y+1/2, z'
  28  '-y+1/2, x+1/2, -z'
  29  'x+1/2, -y+1/2, -z'
  30  'y+1/2, x+1/2, z'
  31  '-x+1/2, y+1/2, -z'
  32  '-y+1/2, -x+1/2, z'
  33  'z+1/2, x+1/2, y'
  34  '-z+1/2, y+1/2, -x'
  35  'z+1/2, -x+1/2, -y'
  36  '-z+1/2, -y+1/2, x'
  37  '-z+1/2, x+1/2, -y'
  38  'z+1/2, y+1/2, x'
  39  '-z+1/2, -x+1/2, y'
  40  'z+1/2, -y+1/2, -x'
  41  'y+1/2, z+1/2, x'
  42  '-x+1/2, -z+1/2, y'
  43  '-y+1/2, z+1/2, -x'
  44  'x+1/2, -z+1/2, -y'
  45  '-y+1/2, -z+1/2, x'
  46  'x+1/2, z+1/2, y'
  47  'y+1/2, -z+1/2, -x'
  48  '-x+1/2, z+1/2, -y'
  49  'x+1/2, y, z+1/2'
  50  'y+1/2, -x, -z+1/2'
  51  '-x+1/2, -y, z+1/2'
  52  '-y+1/2, x, -z+1/2'
  53  'x+1/2, -y, -z+1/2'
  54  'y+1/2, x, z+1/2'
  55  '-x+1/2, y, -z+1/2'
  56  '-y+1/2, -x, z+1/2'
  57  'z+1/2, x, y+1/2'
  58  '-z+1/2, y, -x+1/2'
  59  'z+1/2, -x, -y+1/2'
  60  '-z+1/2, -y, x+1/2'
  61  '-z+1/2, x, -y+1/2'
  62  'z+1/2, y, x+1/2'
  63  '-z+1/2, -x, y+1/2'
  64  'z+1/2, -y, -x+1/2'
  65  'y+1/2, z, x+1/2'
  66  '-x+1/2, -z, y+1/2'
  67  '-y+1/2, z, -x+1/2'
  68  'x+1/2, -z, -y+1/2'
  69  '-y+1/2, -z, x+1/2'
  70  'x+1/2, z, y+1/2'
  71  'y+1/2, -z, -x+1/2'
  72  '-x+1/2, z, -y+1/2'
  73  'x, y+1/2, z+1/2'
  74  'y, -x+1/2, -z+1/2'
  75  '-x, -y+1/2, z+1/2'
  76  '-y, x+1/2, -z+1/2'
  77  'x, -y+1/2, -z+1/2'
  78  'y, x+1/2, z+1/2'
  79  '-x, y+1/2, -z+1/2'
  80  '-y, -x+1/2, z+1/2'
  81  'z, x+1/2, y+1/2'
  82  '-z, y+1/2, -x+1/2'
  83  'z, -x+1/2, -y+1/2'
  84  '-z, -y+1/2, x+1/2'
  85  '-z, x+1/2, -y+1/2'
  86  'z, y+1/2, x+1/2'
  87  '-z, -x+1/2, y+1/2'
  88  'z, -y+1/2, -x+1/2'
  89  'y, z+1/2, x+1/2'
  90  '-x, -z+1/2, y+1/2'
  91  '-y, z+1/2, -x+1/2'
  92  'x, -z+1/2, -y+1/2'
  93  '-y, -z+1/2, x+1/2'
  94  'x, z+1/2, y+1/2'
  95  'y, -z+1/2, -x+1/2'
  96  '-x, z+1/2, -y+1/2'
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  4  0.25  0.25  0.75  1.0
  Sc  Sc1  4  0.0  0.0  0.0  1.0
  Au  Au2  4  0.0  0.0  0.5  1.0
  Au  Au3  4  0.25  0.25  0.25  1.0

La Sc Au Au
La Sc Au Au 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - - o 1 3 - o - 1 3 - o o 1 3 o - - 1 3 o - o 1 3 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
LaScAu2 is Zintl Phase-derived structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a 14-coordinate geometry to four equivalent Sc(1), four equivalent Au(2), and six equivalent Au(1) atoms. There are three shorter (3.03 Å) and one longer (3.05 Å) La(1)-Sc(1) bond length. All La(1)-Au(2) bond lengths are 3.03 Å. There are three shorter (3.49 Å) and three longer (3.51 Å) La(1)-Au(1) bond lengths. Sc(1) is bonded in a 14-coordinate geometry to four equivalent La(1), four equivalent Au(1), and six equivalent Au(2) atoms. All Sc(1)-Au(1) bond lengths are 3.03 Å. There are three shorter (3.49 Å) and three longer (3.51 Å) Sc(1)-Au(2) bond lengths. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to six equivalent La(1) and four equivalent Sc(1) atoms to form distorted AuLa6Sc4 tetrahedra that share corners with six equivalent Au(1)La6Sc4 tetrahedra, edges with twelve equivalent Au(2)La4Sc6 tetrahedra, faces with four equivalent Au(2)La4Sc6 tetrahedra, and faces with twelve equivalent Au(1)La6Sc4 tetrahedra. In the second Au site, Au(2) is bonded to four equivalent La(1) and six equivalent Sc(1) atoms to form distorted AuLa4Sc6 tetrahedra that share corners with six equivalent Au(2)La4Sc6 tetrahedra, edges with twelve equivalent Au(1)La6Sc4 tetrahedra, faces with four equivalent Au(1)La6Sc4 tetrahedra, and faces with twelve equivalent Au(2)La4Sc6 tetrahedra.