data_ThMg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThMg2Ge
_chemical_formula_sum   'Th1 Mg2 Ge1'
_cell_volume   94.18
_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  Th3  1  0.61  0.61  0.61  1.0
  Mg  Mg1  1  0.42  0.42  0.42  1.0
  Mg  Mg2  1  0.81  0.81  0.81  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_ThMg2Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThMg2Ge
_chemical_formula_sum   'Th3 Mg6 Ge3'
_cell_volume   282.53
_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  0.39  1.0
  Mg  Mg1  3  0.0  0.0  0.19  1.0
  Mg  Mg2  3  0.0  0.0  0.58  1.0
  Ge  Ge3  3  0.0  0.0  0.0  1.0

Th Mg Mg Ge
Mg2ThGe crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Th(1) and three equivalent Ge(1) atoms to form distorted MgThGe3 tetrahedra that share corners with six equivalent Mg(1)ThGe3 tetrahedra, corners with three equivalent Th(1)Mg2Ge3 trigonal bipyramids, and edges with three equivalent Th(1)Mg2Ge3 trigonal bipyramids. The Mg(1)-Th(1) bond length is 2.43 Å. All Mg(1)-Ge(1) bond lengths are 3.13 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Th(1) and one Ge(1) atom. The Mg(2)-Th(1) bond length is 2.43 Å. The Mg(2)-Ge(1) bond length is 2.43 Å. Th(1) is bonded to one Mg(1), one Mg(2), and three equivalent Ge(1) atoms to form distorted ThMg2Ge3 trigonal bipyramids that share corners with three equivalent Mg(1)ThGe3 tetrahedra, corners with six equivalent Th(1)Mg2Ge3 trigonal bipyramids, and edges with three equivalent Mg(1)ThGe3 tetrahedra. All Th(1)-Ge(1) bond lengths are 3.03 Å. Ge(1) is bonded in a 7-coordinate geometry to one Mg(2), three equivalent Mg(1), and three equivalent Th(1) atoms.