data_MgTiSnBi
_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   MgTiSnBi
_chemical_formula_sum   'Mg1 Ti1 Sn1 Bi1'
_cell_volume   98.99
_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  Mg1  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.51  0.51  0.51  1.0
  Sn  Sn2  1  0.67  0.67  0.67  1.0
  Bi  Bi0  1  0.84  0.84  0.84  1.0

data_MgTiSnBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgTiSnBi
_chemical_formula_sum   'Mg3 Ti3 Sn3 Bi3'
_cell_volume   296.98
_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  0.49  1.0
  Sn  Sn2  3  0.0  0.0  0.33  1.0
  Bi  Bi3  3  0.0  0.0  0.16  1.0

Mg Ti Sn Bi
MgTiSnBi crystallizes in the trigonal R3m space group. Mg(1) is bonded to three equivalent Sn(1) and one Bi(1) atom to form distorted MgSn3Bi trigonal pyramids that share  a cornercorner with one Sn(1)Mg3TiBi trigonal bipyramid, corners with three equivalent Bi(1)MgTi3Sn trigonal bipyramids, corners with six equivalent Mg(1)Sn3Bi trigonal pyramids, and edges with three equivalent Ti(1)SnBi3 trigonal pyramids. All Mg(1)-Sn(1) bond lengths are 3.00 Å. The Mg(1)-Bi(1) bond length is 2.09 Å. Ti(1) is bonded to one Sn(1) and three equivalent Bi(1) atoms to form distorted TiSnBi3 trigonal pyramids that share  a cornercorner with one Bi(1)MgTi3Sn trigonal bipyramid, corners with three equivalent Sn(1)Mg3TiBi trigonal bipyramids, corners with six equivalent Ti(1)SnBi3 trigonal pyramids, and edges with three equivalent Mg(1)Sn3Bi trigonal pyramids. The Ti(1)-Sn(1) bond length is 2.09 Å. All Ti(1)-Bi(1) bond lengths are 3.00 Å. Sn(1) is bonded to three equivalent Mg(1), one Ti(1), and one Bi(1) atom to form distorted SnMg3TiBi trigonal bipyramids that share corners with six equivalent Sn(1)Mg3TiBi trigonal bipyramids,  a cornercorner with one Mg(1)Sn3Bi trigonal pyramid, corners with three equivalent Ti(1)SnBi3 trigonal pyramids, and edges with three equivalent Bi(1)MgTi3Sn trigonal bipyramids. The Sn(1)-Bi(1) bond length is 2.09 Å. Bi(1) is bonded to one Mg(1), three equivalent Ti(1), and one Sn(1) atom to form distorted BiMgTi3Sn trigonal bipyramids that share corners with six equivalent Bi(1)MgTi3Sn trigonal bipyramids,  a cornercorner with one Ti(1)SnBi3 trigonal pyramid, corners with three equivalent Mg(1)Sn3Bi trigonal pyramids, and edges with three equivalent Sn(1)Mg3TiBi trigonal bipyramids.