data_ThMg2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThMg2Ti
_chemical_formula_sum   'Th1 Mg2 Ti1'
_cell_volume   94.66
_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
  Th  Th2  1  0.62  0.62  0.62  1.0
  Mg  Mg0  1  0.81  0.81  0.81  1.0
  Mg  Mg1  1  0.43  0.43  0.43  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_ThMg2Ti
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThMg2Ti
_chemical_formula_sum   'Th3 Mg6 Ti3'
_cell_volume   283.98
_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
  Th  Th0  3  0.0  0.0  0.38  1.0
  Mg  Mg1  3  0.0  0.0  0.19  1.0
  Mg  Mg2  3  0.0  0.0  0.57  1.0
  Ti  Ti3  3  0.0  0.0  -0.0  1.0

Th Mg Mg Ti
Mg2ThTi crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted linear geometry to three equivalent Mg(2), one Th(1), and one Ti(1) atom. All Mg(1)-Mg(2) bond lengths are 3.02 Å. The Mg(1)-Th(1) bond length is 2.40 Å. The Mg(1)-Ti(1) bond length is 2.40 Å. In the second Mg site, Mg(2) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Th(1), and three equivalent Ti(1) atoms. The Mg(2)-Th(1) bond length is 2.40 Å. All Mg(2)-Ti(1) bond lengths are 3.17 Å. Th(1) is bonded to one Mg(1), one Mg(2), and three equivalent Ti(1) atoms to form distorted corner-sharing ThMg2Ti3 trigonal bipyramids. All Th(1)-Ti(1) bond lengths are 3.02 Å. Ti(1) is bonded in a 1-coordinate geometry to one Mg(1), three equivalent Mg(2), and three equivalent Th(1) atoms.