data_ScZn4Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZn4Si
_chemical_formula_sum   'Sc1 Zn4 Si1'
_cell_volume   98.73
_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
  Sc  Sc0  1  0.5  0.5  0.5  1.0
  Zn  Zn2  1  0.58  0.58  0.75  1.0
  Zn  Zn3  1  0.58  0.75  0.58  1.0
  Zn  Zn4  1  0.75  0.58  0.58  1.0
  Zn  Zn5  1  0.75  0.75  0.75  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_ScZn4Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScZn4Si
_chemical_formula_sum   'Sc3 Zn12 Si3'
_cell_volume   296.18
_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
  Sc  Sc0  3  0.0  0.0  0.5  1.0
  Zn  Zn1  9  0.06  0.11  0.36  1.0
  Zn  Zn2  3  0.0  0.0  0.25  1.0
  Si  Si3  3  0.0  0.0  0.0  1.0

Sc Zn Zn Zn Zn Si
ScZn4Si crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 6-coordinate geometry to three equivalent Zn(1) and three equivalent Zn(2) atoms. All Sc(1)-Zn(1) bond lengths are 1.82 Å. All Sc(1)-Zn(2) bond lengths are 3.17 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 2-coordinate geometry to one Sc(1), one Zn(2), two equivalent Zn(1), and two equivalent Si(1) atoms. The Zn(1)-Zn(2) bond length is 1.53 Å. Both Zn(1)-Zn(1) bond lengths are 0.88 Å. Both Zn(1)-Si(1) bond lengths are 2.80 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent Zn(1) atoms. Si(1) is bonded in a 6-coordinate geometry to six equivalent Zn(1) atoms.