data_TbTa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTa2Mo
_chemical_formula_sum   'Tb1 Ta2 Mo1'
_cell_volume   76.91
_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  Tb3  1  0.38  0.38  0.38  1.0
  Ta  Ta1  1  0.06  0.06  0.06  1.0
  Ta  Ta2  1  0.69  0.69  0.69  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_TbTa2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbTa2Mo
_chemical_formula_sum   'Tb3 Ta6 Mo3'
_cell_volume   230.72
_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  0.62  1.0
  Ta  Ta1  3  0.0  0.0  0.31  1.0
  Ta  Ta2  3  0.0  0.0  0.94  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Tb Ta Ta Mo
Tb Ta Ta Mo 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 
TbTa2Mo crystallizes in the trigonal R3m space group. Tb(1) is bonded in a 11-coordinate geometry to four equivalent Ta(1), four equivalent Ta(2), and three equivalent Mo(1) atoms. There are three shorter (2.77 Å) and one longer (3.65 Å) Tb(1)-Ta(1) bond length. There are three shorter (2.77 Å) and one longer (3.65 Å) Tb(1)-Ta(2) bond length. All Tb(1)-Mo(1) bond lengths are 2.80 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to four equivalent Tb(1), three equivalent Ta(2), and one Mo(1) atom. All Ta(1)-Ta(2) bond lengths are 2.80 Å. The Ta(1)-Mo(1) bond length is 0.74 Å. In the second Ta site, Ta(2) is bonded in a 11-coordinate geometry to four equivalent Tb(1), three equivalent Ta(1), and four equivalent Mo(1) atoms. There are three shorter (2.77 Å) and one longer (3.65 Å) Ta(2)-Mo(1) bond length. Mo(1) is bonded in a single-bond geometry to three equivalent Tb(1), one Ta(1), and four equivalent Ta(2) atoms.