data_TmV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmV3
_chemical_formula_sum   'Tm1 V3'
_cell_volume   67.04
_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
  Tm  Tm0  1  0.22  0.22  0.22  1.0
  V  V1  1  0.84  0.84  0.84  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.61  0.61  0.61  1.0

data_TmV3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TmV3
_chemical_formula_sum   'Tm3 V9'
_cell_volume   201.13
_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
  Tm  Tm0  3  0.0  0.0  0.78  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  V  V2  3  0.0  0.0  0.16  1.0
  V  V3  3  0.0  0.0  0.39  1.0

Tm V V V
Tm V V V 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 + + + 1 3 o + o 1 3 + o o 1 3 o o + 1 3 o o o 2 3 o - - 2 3 - o - 2 3 - - o 
TmV3 crystallizes in the trigonal R3m space group. Tm(1) is bonded in a 10-coordinate geometry to three equivalent V(1), three equivalent V(3), and four equivalent V(2) atoms. All Tm(1)-V(1) bond lengths are 2.70 Å. All Tm(1)-V(3) bond lengths are 2.70 Å. There is one shorter (2.51 Å) and three longer (2.90 Å) Tm(1)-V(2) bond lengths. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to three equivalent Tm(1), one V(2), and four equivalent V(3) atoms. The V(1)-V(2) bond length is 1.83 Å. There is one shorter (2.51 Å) and three longer (2.90 Å) V(1)-V(3) bond lengths. In the second V site, V(2) is bonded in a distorted linear geometry to four equivalent Tm(1), one V(1), and three equivalent V(3) atoms. All V(2)-V(3) bond lengths are 2.70 Å. In the third V site, V(3) is bonded in a 10-coordinate geometry to three equivalent Tm(1), three equivalent V(2), and four equivalent V(1) atoms.