data_TmScNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmScNb2
_chemical_formula_sum   'Tm1 Sc1 Nb2'
_cell_volume   84.58
_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  Tm3  1  0.48  0.48  0.48  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.23  0.23  0.23  1.0
  Nb  Nb1  1  0.74  0.74  0.74  1.0

data_TmScNb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TmScNb2
_chemical_formula_sum   'Tm3 Sc3 Nb6'
_cell_volume   253.73
_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  0.52  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Nb  Nb2  3  0.0  0.0  0.26  1.0
  Nb  Nb3  3  0.0  0.0  0.77  1.0

Tm Sc Nb Nb
Tm Sc Nb Nb 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - - - 1 3 - - o 1 3 - o - 1 3 o - - 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o - 
TmScNb2 is Heusler structured and crystallizes in the trigonal R3m space group. Tm(1) is bonded in a distorted body-centered cubic geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms. There are three shorter (2.99 Å) and one longer (3.11 Å) Tm(1)-Nb(1) bond length. There are three shorter (2.99 Å) and one longer (3.11 Å) Tm(1)-Nb(2) bond length. Sc(1) is bonded in a distorted body-centered cubic geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms. There is one shorter (2.73 Å) and three longer (3.13 Å) Sc(1)-Nb(1) bond lengths. There are three shorter (2.99 Å) and one longer (3.11 Å) Sc(1)-Nb(2) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tm(1) and four equivalent Sc(1) atoms. In the second Nb site, Nb(2) is bonded in a body-centered cubic geometry to four equivalent Tm(1) and four equivalent Sc(1) atoms.