data_Sc3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Zn
_chemical_formula_sum   'Sc6 Zn2'
_cell_volume   170.23
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.77  0.16  0.0  1.0
  Sc  Sc1  1  0.77  0.39  0.0  1.0
  Sc  Sc2  1  0.16  0.0  0.77  1.0
  Sc  Sc3  1  0.0  0.77  0.16  1.0
  Sc  Sc4  1  0.0  0.77  0.39  1.0
  Sc  Sc5  1  0.39  0.0  0.77  1.0
  Zn  Zn6  1  0.77  0.77  0.77  1.0
  Zn  Zn7  1  0.0  0.0  0.0  1.0

data_Sc3Zn
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Sc3Zn
_chemical_formula_sum   'Sc18 Zn6'
_cell_volume   510.7
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Sc  Sc0  9  -0.0  0.61  0.39  1.0
  Sc  Sc1  9  0.02  0.82  0.98  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Zn  Zn3  3  0.0  0.0  0.77  1.0

Sc Sc Sc Sc Sc Sc Zn Zn
Sc Sc Sc Sc Sc Sc Zn Zn 0 1 o o o 0 6 o - - 0 7 + o o 1 6 o o - 2 5 o o o 2 6 - - o 2 7 o o + 3 4 o o o 3 6 - o - 3 7 o + o 4 6 - o o 5 6 o - o 6 7 + + + 
Sc3Zn crystallizes in the trigonal R3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Sc(2), one Zn(1), and one Zn(2) atom. The Sc(1)-Sc(2) bond length is 1.27 Å. The Sc(1)-Zn(1) bond length is 2.49 Å. The Sc(1)-Zn(2) bond length is 1.54 Å. In the second Sc site, Sc(2) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one Zn(1) atom. The Sc(2)-Zn(1) bond length is 2.49 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to three equivalent Sc(1), three equivalent Sc(2), and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 2.20 Å. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to three equivalent Sc(1) and one Zn(1) atom.