data_TbPrMn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbPrMn4
_chemical_formula_sum   'Tb1 Pr1 Mn4'
_cell_volume   101.31
_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
  Tb  Tb0  1  0.85  0.85  0.85  1.0
  Pr  Pr1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.61  0.61  0.61  1.0
  Mn  Mn3  1  0.61  0.79  0.79  1.0
  Mn  Mn4  1  0.79  0.79  0.61  1.0
  Mn  Mn5  1  0.79  0.61  0.79  1.0

data_TbPrMn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbPrMn4
_chemical_formula_sum   'Tb3 Pr3 Mn12'
_cell_volume   303.93
_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
  Tb  Tb0  3  0.0  0.0  0.15  1.0
  Pr  Pr1  3  0.0  0.0  0.0  1.0
  Mn  Mn2  9  0.11  0.06  0.27  1.0
  Mn  Mn3  3  0.0  0.0  0.39  1.0

Tb Pr Mn Mn Mn Mn
Tb Pr Mn Mn Mn Mn 0 5 o o o 0 4 o o o 0 3 o o o 0 1 + + + 2 5 o o o 2 4 o o o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
TbPrMn4 crystallizes in the trigonal R3m space group. Tb(1) is bonded in a 4-coordinate geometry to one Pr(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. The Tb(1)-Pr(1) bond length is 1.92 Å. All Tb(1)-Mn(1) bond lengths are 3.27 Å. All Tb(1)-Mn(2) bond lengths are 1.64 Å. Pr(1) is bonded to one Tb(1), three equivalent Mn(1), and three equivalent Mn(2) atoms to form corner-sharing PrTbMn6 tetrahedra. All Pr(1)-Mn(1) bond lengths are 3.09 Å. All Pr(1)-Mn(2) bond lengths are 2.63 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 9-coordinate geometry to three equivalent Tb(1), three equivalent Pr(1), and three equivalent Mn(2) atoms. All Mn(1)-Mn(2) bond lengths are 1.55 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one Tb(1), one Pr(1), one Mn(1), and two equivalent Mn(2) atoms. Both Mn(2)-Mn(2) bond lengths are 0.90 Å.