data_Gd2ThMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2ThMn
_chemical_formula_sum   'Gd2 Th1 Mn1'
_cell_volume   99.29
_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
  Gd  Gd0  1  0.51  0.51  0.51  1.0
  Gd  Gd1  1  0.84  0.84  0.84  1.0
  Th  Th3  1  0.68  0.68  0.68  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0

data_Gd2ThMn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Gd2ThMn
_chemical_formula_sum   'Gd6 Th3 Mn3'
_cell_volume   297.88
_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
  Gd  Gd0  3  0.0  0.0  0.16  1.0
  Gd  Gd1  3  0.0  0.0  0.49  1.0
  Th  Th2  3  0.0  0.0  0.32  1.0
  Mn  Mn3  3  0.0  0.0  0.0  1.0

Gd Gd Th Mn
Gd Gd Th Mn 0 2 o o o 1 2 o o o 1 3 + + + 
ThGd2Mn crystallizes in the trigonal R3m space group. Th(1) is bonded to one Gd(1), one Gd(2), and three equivalent Mn(1) atoms to form distorted corner-sharing ThGd2Mn3 trigonal bipyramids. The Th(1)-Gd(1) bond length is 2.07 Å. The Th(1)-Gd(2) bond length is 2.07 Å. All Th(1)-Mn(1) bond lengths are 3.00 Å. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a single-bond geometry to one Th(1) atom. In the second Gd site, Gd(2) is bonded in a linear geometry to one Th(1) and one Mn(1) atom. The Gd(2)-Mn(1) bond length is 2.07 Å. Mn(1) is bonded in a distorted single-bond geometry to three equivalent Th(1) and one Gd(2) atom.