data_ErThTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErThTc2
_chemical_formula_sum   'Er1 Th1 Tc2'
_cell_volume   83.12
_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
  Er  Er0  1  0.0  0.0  0.0  1.0
  Th  Th1  1  0.46  0.46  0.46  1.0
  Tc  Tc2  1  0.73  0.73  0.73  1.0
  Tc  Tc3  1  0.2  0.2  0.2  1.0

data_ErThTc2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ErThTc2
_chemical_formula_sum   'Er3 Th3 Tc6'
_cell_volume   249.35
_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
  Er  Er0  3  0.0  0.0  0.0  1.0
  Th  Th1  3  0.0  0.0  0.54  1.0
  Tc  Tc2  3  0.0  0.0  0.27  1.0
  Tc  Tc3  3  0.0  0.0  0.8  1.0

Er Th Tc Tc
ThErTc2 is Heusler structured and crystallizes in the trigonal R3m space group. Th(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tc(1) and four equivalent Tc(2) atoms. There are three shorter (2.93 Å) and one longer (3.22 Å) Th(1)-Tc(1) bond length. There are three shorter (2.93 Å) and one longer (3.22 Å) Th(1)-Tc(2) bond length. Er(1) is bonded in a 1-coordinate geometry to one Tc(2) and four equivalent Tc(1) atoms. The Er(1)-Tc(2) bond length is 2.35 Å. There are three shorter (2.93 Å) and one longer (3.22 Å) Er(1)-Tc(1) bond length. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a distorted body-centered cubic geometry to four equivalent Th(1) and four equivalent Er(1) atoms. In the second Tc site, Tc(2) is bonded in a 1-coordinate geometry to four equivalent Th(1) and one Er(1) atom.