data_Th2ZnCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2ZnCo
_chemical_formula_sum   'Th2 Zn1 Co1'
_cell_volume   89.49
_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
  Th  Th1  1  0.33  0.33  0.33  1.0
  Th  Th2  1  0.78  0.78  0.78  1.0
  Zn  Zn3  1  0.55  0.55  0.55  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0

data_Th2ZnCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Th2ZnCo
_chemical_formula_sum   'Th6 Zn3 Co3'
_cell_volume   268.47
_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
  Th  Th0  3  0.0  0.0  0.22  1.0
  Th  Th1  3  0.0  0.0  0.67  1.0
  Zn  Zn2  3  0.0  0.0  0.45  1.0
  Co  Co3  3  0.0  0.0  0.0  1.0

Th Th Zn Co
Th2CoZn is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 7-coordinate geometry to three equivalent Co(1) and four equivalent Zn(1) atoms. All Th(1)-Co(1) bond lengths are 2.90 Å. There is one shorter (2.77 Å) and three longer (3.19 Å) Th(1)-Zn(1) bond lengths. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to four equivalent Co(1) and four equivalent Zn(1) atoms. There is one shorter (2.77 Å) and three longer (3.19 Å) Th(2)-Co(1) bond lengths. There is one shorter (2.77 Å) and three longer (3.19 Å) Th(2)-Zn(1) bond lengths. Co(1) is bonded in a 7-coordinate geometry to three equivalent Th(1), four equivalent Th(2), and three equivalent Zn(1) atoms. All Co(1)-Zn(1) bond lengths are 3.23 Å. Zn(1) is bonded in a 11-coordinate geometry to four equivalent Th(1), four equivalent Th(2), and three equivalent Co(1) atoms.