data_LaMgTlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgTlAu
_chemical_formula_sum   'La1 Mg1 Tl1 Au1'
_cell_volume   98.58
_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  0.83  0.83  0.83  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.67  0.67  0.67  1.0
  Au  Au0  1  0.5  0.5  0.5  1.0

data_LaMgTlAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaMgTlAu
_chemical_formula_sum   'La3 Mg3 Tl3 Au3'
_cell_volume   295.75
_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
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.33  1.0
  Au  Au3  3  0.0  0.0  0.5  1.0

La Mg Tl Au
La Mg Tl Au 0 2 o o o 0 1 + + + 2 3 o o o 
MgLaAuTl crystallizes in the trigonal R3m space group. Mg(1) is bonded to one La(1) and three equivalent Tl(1) atoms to form distorted MgLaTl3 trigonal pyramids that share corners with three equivalent La(1)MgTlAu3 trigonal bipyramids, corners with six equivalent Mg(1)LaTl3 trigonal pyramids, and edges with three equivalent Au(1)La3Tl trigonal pyramids. The Mg(1)-La(1) bond length is 2.12 Å. All Mg(1)-Tl(1) bond lengths are 2.99 Å. La(1) is bonded to one Mg(1), three equivalent Au(1), and one Tl(1) atom to form distorted LaMgTlAu3 trigonal bipyramids that share corners with six equivalent La(1)MgTlAu3 trigonal bipyramids,  a cornercorner with one Au(1)La3Tl trigonal pyramid, and corners with three equivalent Mg(1)LaTl3 trigonal pyramids. All La(1)-Au(1) bond lengths are 2.99 Å. The La(1)-Tl(1) bond length is 2.12 Å. Au(1) is bonded to three equivalent La(1) and one Tl(1) atom to form AuLa3Tl trigonal pyramids that share  a cornercorner with one La(1)MgTlAu3 trigonal bipyramid, corners with six equivalent Au(1)La3Tl trigonal pyramids, and edges with three equivalent Mg(1)LaTl3 trigonal pyramids. The Au(1)-Tl(1) bond length is 2.12 Å. Tl(1) is bonded in a distorted linear geometry to three equivalent Mg(1), one La(1), and one Au(1) atom.