data_MgTiBiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiBiAu
_chemical_formula_sum   'Mg1 Ti1 Bi1 Au1'
_cell_volume   86.08
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.75  0.75  0.75  1.0
  Bi  Bi1  1  0.5  0.5  0.5  1.0
  Au  Au0  1  0.26  0.26  0.26  1.0

data_MgTiBiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgTiBiAu
_chemical_formula_sum   'Mg3 Ti3 Bi3 Au3'
_cell_volume   258.23
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.25  1.0
  Bi  Bi2  3  0.0  0.0  0.5  1.0
  Au  Au3  3  0.0  0.0  0.74  1.0

Mg Ti Bi Au
Mg Ti Bi Au 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o o + 1 3 o + o 1 3 o + + 1 3 + o o 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
MgTiAuBi is Tungsten-derived structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent Au(1) atoms. There is one shorter (3.01 Å) and three longer (3.04 Å) Mg(1)-Ti(1) bond lengths. There are three shorter (3.01 Å) and one longer (3.12 Å) Mg(1)-Au(1) bond length. Ti(1) is bonded in a 14-coordinate geometry to four equivalent Mg(1), six equivalent Au(1), and four equivalent Bi(1) atoms. There are three shorter (3.47 Å) and three longer (3.54 Å) Ti(1)-Au(1) bond lengths. There is one shorter (3.01 Å) and three longer (3.04 Å) Ti(1)-Bi(1) bond lengths. Au(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1), six equivalent Ti(1), and four equivalent Bi(1) atoms. There is one shorter (3.01 Å) and three longer (3.04 Å) Au(1)-Bi(1) bond lengths. Bi(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(1) and four equivalent Au(1) atoms.